4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile

C23H32N4OS — CID 154826824

IUPAC4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4ccc(C#N)cc4)CC3)NC12
InChIInChI=1S/C23H32N4OS/c1-16-3-2-4-20-22(16)25-21(26-23(20)28)15-29-19-9-11-27(12-10-19)14-18-7-5-17(13-24)6-8-18/h5-8,16,19-22,25H,2-4,9-12,14-15H2,1H3,(H,26,28)
InChIKeyRZNMXLQECBEQLZ-UHFFFAOYSA-N
MW412.60 g/mol
LogP3.11
Rot. Bonds5

About 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile

4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile (PubChem CID 154826824) has the molecular formula C23H32N4OS and a molecular weight of 412.60 g/mol. Its IUPAC name is 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile
PubChem CID154826824
Molecular FormulaC23H32N4OS
Molecular Weight412.60 g/mol
Exact Mass412.23
IUPAC Name4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile
SMILESCC1CCCC2C(=O)NC(CSC3CCN(Cc4ccc(C#N)cc4)CC3)NC12
InChIInChI=1S/C23H32N4OS/c1-16-3-2-4-20-22(16)25-21(26-23(20)28)15-29-19-9-11-27(12-10-19)14-18-7-5-17(13-24)6-8-18/h5-8,16,19-22,25H,2-4,9-12,14-15H2,1H3,(H,26,28)
InChIKeyRZNMXLQECBEQLZ-UHFFFAOYSA-N
XLogP3.11
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile (CID 154826824) is 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile is CC1CCCC2C(=O)NC(CSC3CCN(Cc4ccc(C#N)cc4)CC3)NC12.
What is the InChIKey of 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile?
The InChIKey is RZNMXLQECBEQLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4OS/c1-16-3-2-4-20-22(16)25-21(26-23(20)28)15-29-19-9-11-27(12-10-19)14-18-7-5-17(13-24)6-8-18/h5-8,16,19-22,25H,2-4,9-12,14-15H2,1H3,(H,26,28).
What are the key properties of 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile?
4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile has a molecular weight of 412.60 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(8-methyl-4-oxo-2,3,4a,5,6,7,8,8a-octahydro-1H-quinazolin-2-yl)methylsulfanyl]piperidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 154826824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).