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

C21H20N4O2S — CID 5097572

IUPACN-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
SMILESN#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c22-12-14-28-21-24-18-10-5-4-9-17(18)20(27)25(21)13-6-11-19(26)23-15-16-7-2-1-3-8-16/h1-5,7-10H,6,11,13-15H2,(H,23,26)
InChIKeyHXFJOCBAWBCXGQ-UHFFFAOYSA-N
MW392.48 g/mol
LogP3.11
Rot. Bonds8

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

N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide (PubChem CID 5097572) has the molecular formula C21H20N4O2S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide.

Molecular Properties

Compound NameN-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
PubChem CID5097572
Molecular FormulaC21H20N4O2S
Molecular Weight392.48 g/mol
Exact Mass392.13
IUPAC NameN-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide
SMILESN#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1
InChIInChI=1S/C21H20N4O2S/c22-12-14-28-21-24-18-10-5-4-9-17(18)20(27)25(21)13-6-11-19(26)23-15-16-7-2-1-3-8-16/h1-5,7-10H,6,11,13-15H2,(H,23,26)
InChIKeyHXFJOCBAWBCXGQ-UHFFFAOYSA-N
XLogP3.11
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propanoate
CID 9066302
N-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]acetamide
CID 3243886
3-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]propyl-diethylazanium
CID 9375415
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N-benzyl-4-[2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-4-oxoquinazolin-3-yl]butanamide
CID 5097573
N-benzyl-2-[3-(2-morpholin-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4064442
4-[2-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]ethyl]benzenesulfonamide
CID 7875313
N-benzyl-3-(4-oxo-2-piperidin-1-ylquinazolin-3-yl)propanamide
CID 50844325
2-benzylsulfanyl-3-(3-hydroxypropyl)quinazolin-4-one
CID 4825111
N-[(3-chlorophenyl)methyl]-4-[2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]butanamide
CID 4128968
2-(3-amino-4-oxoquinazolin-2-yl)sulfanylacetonitrile
CID 17024685
methyl 3-[4-oxo-2-(3-phenylpropylsulfanyl)quinazolin-3-yl]propanoate
CID 7644803

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide?
The IUPAC name of N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide (CID 5097572) is N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide.
What is the SMILES notation for N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide?
The canonical SMILES for N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide is N#CCSc1nc2ccccc2c(=O)n1CCCC(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide?
The InChIKey is HXFJOCBAWBCXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2S/c22-12-14-28-21-24-18-10-5-4-9-17(18)20(27)25(21)13-6-11-19(26)23-15-16-7-2-1-3-8-16/h1-5,7-10H,6,11,13-15H2,(H,23,26).
What are the key properties of N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide?
N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide has a molecular weight of 392.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2-(cyanomethylsulfanyl)-4-oxoquinazolin-3-yl]butanamide is sourced from PubChem (CID 5097572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).