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CAS 1204401-49-9 4H-1-Benzothiopyran-4-one, 2,3-dihydro-2-[1-(phenylMethyl)-4-piperidinyl]- molecular structure lightbox
CAS RN: 1204401-49-9

4H-1-Benzothiopyran-4-one, 2,3-dihydro-2-[1-(phenylMethyl)-4-piperidinyl]-

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250722 50mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1204401-49-9
  • Purity/Analytical Methods: >99.0%
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1204401-49-9 / 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one

2-(1-Benzylpiperidin-4-yl)thiochroman-4-one | WQ 1 | 2-(1-Benzylpiperidin-4-yl)-2,3-dihydro-4H-thiochromen-4-one

Standard CAS: 1204401-49-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1204401-49-9
Multi CAS
Yes
Molecular Formula
C21H23NOS
Molecular Weight
337.500000
Exact Mass
337.150036
SMILES
C1CN(CCC1C2CC(=O)C3=CC=CC=C3S2)CC4=CC=CC=C4
InChI
InChI=1S/C21H23NOS/c23-19-14-21(24-20-9-5-4-8-18(19)20)17-10-12-22(13-11-17)15-16-6-2-1-3-7-16/h1-9,17,21H,10-15H2
InChIKey
XWMHOCDNGHEUMF-UHFFFAOYSA-N
Synonyms
2-(1-Benzylpiperidin-4-yl)thiochroman-4-one WQ 1 2-(1-Benzylpiperidin-4-yl)-2,3-dihydro-4H-thiochromen-4-one 2-(1-benzylpiperidin-4-yl)-2,3-dihydrothiochromen-4-one MFCD18206882

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
99.48
TPSA
20.31

LogP / Solubility

WLOGP
4.65
MLOGP
4.1
XLogP3
4.3
Consensus LogP
4.35
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.07
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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