N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide

C23H25N3OS — CID 7116669

IUPACN-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H25N3OS/c1-16-9-5-7-13-19(16)24-21(27)15-28-23-18-12-6-8-14-20(18)25-22(26-23)17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,24,27)/t16-,19-/m1/s1
InChIKeyMVVMWCNNNANYRZ-VQIMIIECSA-N
MW391.54 g/mol
LogP5.08
Rot. Bonds5

About N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide

N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide (PubChem CID 7116669) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
PubChem CID7116669
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC NameN-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12
InChIInChI=1S/C23H25N3OS/c1-16-9-5-7-13-19(16)24-21(27)15-28-23-18-12-6-8-14-20(18)25-22(26-23)17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,24,27)/t16-,19-/m1/s1
InChIKeyMVVMWCNNNANYRZ-VQIMIIECSA-N
XLogP5.08
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.54
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 7116672
2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 55490706
N-[[(1R,2R)-2-methylcyclohexyl]carbamoyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7145941
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 7989252
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7989255
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7855356
2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]acetamide
CID 7239451
2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 7465789
methyl 2-[2-[2-[[(1R,2R)-2-methylcyclohexyl]amino]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]acetate
CID 8868996
N-[(1R,2R)-2-methylcyclohexyl]-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7845524
N-[(1R,2R)-2-methylcyclohexyl]-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7869056
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 890231

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide (CID 7116669) is N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide is C[C@@H]1CCCC[C@H]1NC(=O)CSc1nc(-c2ccccc2)nc2ccccc12.
What is the InChIKey of N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
The InChIKey is MVVMWCNNNANYRZ-VQIMIIECSA-N. The full InChI is InChI=1S/C23H25N3OS/c1-16-9-5-7-13-19(16)24-21(27)15-28-23-18-12-6-8-14-20(18)25-22(26-23)17-10-3-2-4-11-17/h2-4,6,8,10-12,14,16,19H,5,7,9,13,15H2,1H3,(H,24,27)/t16-,19-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide?
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide has a molecular weight of 391.54 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 7116669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).