CAS 1361563-41-8 (1Z,3Z)-1,3-Bis[[(4S)-4,5-dihydro-4-(tert-butyl)-2-oxazolyl]methylene]-2,3-dihydro-1H-isoindole molecular structure

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CAS RN: 1361563-41-8

(1Z,3Z)-1,3-Bis[[(4S)-4,5-dihydro-4-(tert-butyl)-2-oxazolyl]methylene]-2,3-dihydro-1H-isoindole

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4 package records3 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Lead Time	Inquiry
Batchno.20250405	100mg	In stock	Shanghai		Inquiry
Batchno.20250714	250mg	In stock	Shanghai		Inquiry
Batchno.20250323	50mg	In stock	Shanghai		Inquiry
Batchno.20250915	50mg / 100mg	Out of stock		5-7 business days	Inquiry

Product code: starshine_CAS1361563-41-8
Purity/Analytical Methods: >99.0%

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1361563-41-8 / (4S)-4-tert-butyl-2-[(Z)-[(3Z)-3-[[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole

Standard CAS: 1361563-41-8 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1361563-41-8

Multi CAS

Molecular Formula

C24H31N3O2

Molecular Weight

393.500000

Exact Mass

393.241627

SMILES

CC([C@@H]1N=C(OC1)/C=C/2\N/C(=C\C3=N[C@H](CO3)C(C)(C)C)/C4=CC=CC=C24)(C)C

InChI

InChI=1S/C24H31N3O2/c1-23(2,3)19-13-28-21(26-19)11-17-15-9-7-8-10-16(15)18(25-17)12-22-27-20(14-29-22)24(4,5)6/h7-12,19-20,25H,13-14H2,1-6H3/b17-11-,18-12-/t19-,20-/m1/s1

InChIKey

QHQFGNKQMFAUOF-NBAHAUEVSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.5

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

119.74

TPSA

58.97

LogP / Solubility

WLOGP

3.42

MLOGP

3.03

XLogP3

4.6

Consensus LogP

3.68

Log S (ESOL)

-4.53

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.25

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-5.29

Class (SILICOS-IT)

Slightly soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

-2.7

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

(1Z,3Z)-1,3-Bis[[(4S)-4,5-dihydro-4-(tert-butyl)-2-oxazolyl]methylene]-2,3-dihydro-1H-isoindole

Product Availability

1361563-41-8 / (4S)-4-tert-butyl-2-[(Z)-[(3Z)-3-[[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]methylidene]isoindol-1-ylidene]methyl]-4,5-dihydro-1,3-oxazole

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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