CAS 1428327-31-4 N-((4-(4-phenylpiperazin-1-yl)tetrahydro-2H-pyran-4-yl)methyl)-2-(phenylthio)nicotinamide molecular structure

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CAS RN: 1428327-31-4

N-((4-(4-phenylpiperazin-1-yl)tetrahydro-2H-pyran-4-yl)methyl)-2-(phenylthio)nicotinamide

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6 package records5 with current stock1 grade group

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Batch No.	Package	Availability	Warehouse	Inquiry
Batchno.20260110	100mg	In stock	Shanghai	Inquiry
Batchno.20250318	1g	Out of stock		Inquiry
Batchno.20250717	1mg	In stock	Shanghai, Wuhan	Inquiry
Batchno.20250419	250mg	In stock	Shanghai	Inquiry
Batchno.20251101	25mg	In stock	Shanghai	Inquiry
Batchno.20250110	50mg	In stock	Shanghai	Inquiry

Product code: starshine_CAS1428327-31-4
Purity/Analytical Methods: >99.0%

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1428327-31-4 / N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide

Standard CAS: 1428327-31-4 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

1428327-31-4

Multi CAS

Molecular Formula

C28H32N4O2S

Molecular Weight

488.600000

Exact Mass

488.224597

SMILES

C1COCCC1(CNC(=O)C2=C(N=CC=C2)SC3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5

InChI

InChI=1S/C28H32N4O2S/c33-26(25-12-7-15-29-27(25)35-24-10-5-2-6-11-24)30-22-28(13-20-34-21-14-28)32-18-16-31(17-19-32)23-8-3-1-4-9-23/h1-12,15H,13-14,16-22H2,(H,30,33)

InChIKey

XREFXUCWSYMIOG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.36

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

140.15

TPSA

57.7

LogP / Solubility

WLOGP

4.33

MLOGP

3.85

XLogP3

4.4

Consensus LogP

4.19

Log S (ESOL)

-5.52

Class (ESOL)

Slightly soluble

Log S (Ali)

-6.7

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-7.27

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

Yes

Log Kp (skin permeation)

-2.62

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Yes

Bioavailability score

0.55

Leadlikeness

Synthetic Accessibility

3.5

N-((4-(4-phenylpiperazin-1-yl)tetrahydro-2H-pyran-4-yl)methyl)-2-(phenylthio)nicotinamide

Product Availability

1428327-31-4 / N-[[4-(4-phenylpiperazin-1-yl)oxan-4-yl]methyl]-2-phenylsulfanylpyridine-3-carboxamide

Basic Information

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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