8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

C23H35N3OS — CID 154826830

IUPAC8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(CCc4ccccc4)CC3)NC12
InChIInChI=1S/C23H35N3OS/c1-17-6-5-9-20-22(17)24-21(25-23(20)27)16-28-19-11-14-26(15-12-19)13-10-18-7-3-2-4-8-18/h2-4,7-8,17,19-22,24H,5-6,9-16H2,1H3,(H,25,27)
InChIKeyAUWMUBWHJYCITB-UHFFFAOYSA-N
MW401.62 g/mol
LogP3.28
Rot. Bonds6

About 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one

8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (PubChem CID 154826830) has the molecular formula C23H35N3OS and a molecular weight of 401.62 g/mol. Its IUPAC name is 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.

Molecular Properties

Compound Name8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
PubChem CID154826830
Molecular FormulaC23H35N3OS
Molecular Weight401.62 g/mol
Exact Mass401.25
IUPAC Name8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one
SMILESCC1CCCC2C(=O)NC(CSC3CCN(CCc4ccccc4)CC3)NC12
InChIInChI=1S/C23H35N3OS/c1-17-6-5-9-20-22(17)24-21(25-23(20)27)16-28-19-11-14-26(15-12-19)13-10-18-7-3-2-4-8-18/h2-4,7-8,17,19-22,24H,5-6,9-16H2,1H3,(H,25,27)
InChIKeyAUWMUBWHJYCITB-UHFFFAOYSA-N
XLogP3.28
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The IUPAC name of 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one (CID 154826830) is 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one.
What is the SMILES notation for 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The canonical SMILES for 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is CC1CCCC2C(=O)NC(CSC3CCN(CCc4ccccc4)CC3)NC12.
What is the InChIKey of 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
The InChIKey is AUWMUBWHJYCITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3OS/c1-17-6-5-9-20-22(17)24-21(25-23(20)27)16-28-19-11-14-26(15-12-19)13-10-18-7-3-2-4-8-18/h2-4,7-8,17,19-22,24H,5-6,9-16H2,1H3,(H,25,27).
What are the key properties of 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one?
8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one has a molecular weight of 401.62 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[1-(2-phenylethyl)piperidin-4-yl]sulfanylmethyl]-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-4-one is sourced from PubChem (CID 154826830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).