N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C25H28FN3O2S — CID 3932830

IUPACN-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC1CCCC(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)C1C
InChIInChI=1S/C25H28FN3O2S/c1-16-6-5-9-21(17(16)2)27-23(30)15-32-25-28-22-8-4-3-7-20(22)24(31)29(25)14-18-10-12-19(26)13-11-18/h3-4,7-8,10-13,16-17,21H,5-6,9,14-15H2,1-2H3,(H,27,30)
InChIKeyLSWAYQOCQJZCRH-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.62
Rot. Bonds6

About N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 3932830) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID3932830
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCC1CCCC(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)C1C
InChIInChI=1S/C25H28FN3O2S/c1-16-6-5-9-21(17(16)2)27-23(30)15-32-25-28-22-8-4-3-7-20(22)24(31)29(25)14-18-10-12-19(26)13-11-18/h3-4,7-8,10-13,16-17,21H,5-6,9,14-15H2,1-2H3,(H,27,30)
InChIKeyLSWAYQOCQJZCRH-UHFFFAOYSA-N
XLogP4.62
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939265
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propylquinazolin-2-yl)sulfanylacetamide
CID 11939264
2-[3-[(4-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 42983606
methyl 2-[2-[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 11934463
N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11920225
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 98306122
N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(3-ethoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11905581
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3476527
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 3932830) is N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is CC1CCCC(NC(=O)CSc2nc3ccccc3c(=O)n2Cc2ccc(F)cc2)C1C.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is LSWAYQOCQJZCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-16-6-5-9-21(17(16)2)27-23(30)15-32-25-28-22-8-4-3-7-20(22)24(31)29(25)14-18-10-12-19(26)13-11-18/h3-4,7-8,10-13,16-17,21H,5-6,9,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 453.58 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 3932830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).