4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

C19H22N4O3S — CID 3491527

IUPAC4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESN#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1
InChIInChI=1S/C19H22N4O3S/c20-9-12-27-19-22-16-7-2-1-6-15(16)18(25)23(19)10-3-8-17(24)21-13-14-5-4-11-26-14/h1-2,6-7,14H,3-5,8,10-13H2,(H,21,24)
InChIKeyGRHGRJOLKWAZIC-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.09
Rot. Bonds8

About 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide

4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (PubChem CID 3491527) has the molecular formula C19H22N4O3S and a molecular weight of 386.48 g/mol. Its IUPAC name is 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.

Molecular Properties

Compound Name4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
PubChem CID3491527
Molecular FormulaC19H22N4O3S
Molecular Weight386.48 g/mol
Exact Mass386.14
IUPAC Name4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide
SMILESN#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1
InChIInChI=1S/C19H22N4O3S/c20-9-12-27-19-22-16-7-2-1-6-15(16)18(25)23(19)10-3-8-17(24)21-13-14-5-4-11-26-14/h1-2,6-7,14H,3-5,8,10-13H2,(H,21,24)
InChIKeyGRHGRJOLKWAZIC-UHFFFAOYSA-N
XLogP2.09
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The IUPAC name of 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide (CID 3491527) is 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide.
What is the SMILES notation for 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The canonical SMILES for 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCC1CCCO1.
What is the InChIKey of 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
The InChIKey is GRHGRJOLKWAZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S/c20-9-12-27-19-22-16-7-2-1-6-15(16)18(25)23(19)10-3-8-17(24)21-13-14-5-4-11-26-14/h1-2,6-7,14H,3-5,8,10-13H2,(H,21,24).
What are the key properties of 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide?
4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide has a molecular weight of 386.48 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]-N-(oxolan-2-ylmethyl)butanamide is sourced from PubChem (CID 3491527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).