CAS 2760268-00-4 tert-butyl (3S)-6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate molecular structure

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CAS RN: 2760268-00-4

tert-butyl (3S)-6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

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2760268-00-4 / tert-butyl (3S)-6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

TERT-BUTYL (3S)-6-(1,3-BENZOTHIAZOL-5-YL)-3-METHYL-3,4-DIHYDRO-2H-PYRIDINE-1-CARBOXYLATE | SCHEMBL24365110 | MFCD35244308

Standard CAS: 2760268-00-4 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

2760268-00-4

Multi CAS

Molecular Formula

C18H22N2O2S

Molecular Weight

330.400000

Exact Mass

330.140199

SMILES

CC1CC=C(N(C1)C(=O)OC(C)(C)C)C2=CC3=C(C=C2)SC=N3

InChI

InChI=1S/C18H22N2O2S/c1-12-5-7-15(20(10-12)17(21)22-18(2,3)4)13-6-8-16-14(9-13)19-11-23-16/h6-9,11-12H,5,10H2,1-4H3/t12-/m0/s1

InChIKey

ZCGILARKDWUZKP-LBPRGKRZSA-N

Synonyms

TERT-BUTYL (3S)-6-(1,3-BENZOTHIAZOL-5-YL)-3-METHYL-3,4-DIHYDRO-2H-PYRIDINE-1-CARBOXYLATE SCHEMBL24365110 MFCD35244308 SY456043 G82079

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.44

Rotatable bonds

H-bond acceptors

Molar refractivity

94.32

TPSA

42.43

LogP / Solubility

WLOGP

4.91

MLOGP

4.34

XLogP3

4.5

Consensus LogP

4.58

Log S (ESOL)

-5.21

Class (ESOL)

Slightly soluble

Log S (Ali)

-5.82

Class (Ali)

Slightly soluble

Log S (SILICOS-IT)

-6.01

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

High

BBB permeant

P-gp substrate

CYP1A2 inhibitor

Yes

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Log Kp (skin permeation)

-1.25

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Yes

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

tert-butyl (3S)-6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

Product Availability

2760268-00-4 / tert-butyl (3S)-6-(1,3-benzothiazol-5-yl)-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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