N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H26FN3O2S — CID 98306122

IUPACN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C24H26FN3O2S/c1-15-8-7-12-19(16(15)2)26-22(29)14-31-24-27-20-11-5-3-9-17(20)23(30)28(24)21-13-6-4-10-18(21)25/h3-6,9-11,13,15-16,19H,7-8,12,14H2,1-2H3,(H,26,29)/t15-,16+,19-/m1/s1
InChIKeyPYIVBMXBCPYKRF-JTDSTZFVSA-N
MW439.56 g/mol
LogP4.56
Rot. Bonds5

About N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide

N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 98306122) has the molecular formula C24H26FN3O2S and a molecular weight of 439.56 g/mol. Its IUPAC name is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID98306122
Molecular FormulaC24H26FN3O2S
Molecular Weight439.56 g/mol
Exact Mass439.17
IUPAC NameN-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESC[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F
InChIInChI=1S/C24H26FN3O2S/c1-15-8-7-12-19(16(15)2)26-22(29)14-31-24-27-20-11-5-3-9-17(20)23(30)28(24)21-13-6-4-10-18(21)25/h3-6,9-11,13,15-16,19H,7-8,12,14H2,1-2H3,(H,26,29)/t15-,16+,19-/m1/s1
InChIKeyPYIVBMXBCPYKRF-JTDSTZFVSA-N
XLogP4.56
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylacetamide
CID 4283947
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
N-(2,3-dimethylcyclohexyl)-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3932830
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3476527
2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 4814452
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-(cyclohexylmethyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2588869
N-ethyl-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2696020
N-[(3R)-1,1-dioxothiolan-3-yl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 41152972

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 98306122) is N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is C[C@H]1[C@H](C)CCC[C@H]1NC(=O)CSc1nc2ccccc2c(=O)n1-c1ccccc1F.
What is the InChIKey of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is PYIVBMXBCPYKRF-JTDSTZFVSA-N. The full InChI is InChI=1S/C24H26FN3O2S/c1-15-8-7-12-19(16(15)2)26-22(29)14-31-24-27-20-11-5-3-9-17(20)23(30)28(24)21-13-6-4-10-18(21)25/h3-6,9-11,13,15-16,19H,7-8,12,14H2,1-2H3,(H,26,29)/t15-,16+,19-/m1/s1.
What are the key properties of N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 439.56 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 98306122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).