2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide

C21H29N3O2S — CID 660296

IUPAC2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCCC1
InChIInChI=1S/C21H29N3O2S/c1-3-23(4-2)19(25)15-27-21-22-18-13-9-8-12-17(18)20(26)24(21)14-16-10-6-5-7-11-16/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
InChIKeyUEPDANCFLAHKOZ-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.94
Rot. Bonds7

About 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide

2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide (PubChem CID 660296) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
PubChem CID660296
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCCC1
InChIInChI=1S/C21H29N3O2S/c1-3-23(4-2)19(25)15-27-21-22-18-13-9-8-12-17(18)20(26)24(21)14-16-10-6-5-7-11-16/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3
InChIKeyUEPDANCFLAHKOZ-UHFFFAOYSA-N
XLogP3.94
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Proquinazid
CID 11057771
2-Propoxy-3-propyl-4(3H)-quinazolinone
CID 11770728
3-Methyl-4(3H)-quinazolinone
CID 17088
3-phenyl-3H-quinazolin-4-one
CID 785275
3-(2,6-difluorophenyl)-2-(methylthio)quinazolin-4(3H)-one
CID 25229546
11H-Pyrido(2,1-b)quinazolin-11-one
CID 68478
4(3H)-Quinazolinone, 3-(phenylmethyl)-
CID 616746
3-methyl-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5377595
2-((2-piperidin-1-ylethyl)thio)quinazolin-4(3H)-one
CID 135520446
4(3H)-Quinazolinone, 2-methyl-3-phenethyl-
CID 63248
3-Ethyl-4-quinazolinone
CID 63385
2,3-Dimethyl-4(3H)-quinazolinone
CID 64018

Frequently Asked Questions

What is the IUPAC name of 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The IUPAC name of 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide (CID 660296) is 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide.
What is the SMILES notation for 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The canonical SMILES for 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide is CCN(CC)C(=O)CSc1nc2ccccc2c(=O)n1CC1CCCCC1.
What is the InChIKey of 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
The InChIKey is UEPDANCFLAHKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-23(4-2)19(25)15-27-21-22-18-13-9-8-12-17(18)20(26)24(21)14-16-10-6-5-7-11-16/h8-9,12-13,16H,3-7,10-11,14-15H2,1-2H3.
What are the key properties of 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide?
2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide has a molecular weight of 387.55 g/mol, XLogP of 3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(cyclohexylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-diethylacetamide is sourced from PubChem (CID 660296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).