(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

C22H31N3O2S — CID 11926043

IUPAC(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)n1c(S[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-13(2)25-21(27)17-10-6-7-11-19(17)24-22(25)28-16(5)20(26)23-18-12-8-9-14(3)15(18)4/h6-7,10-11,13-16,18H,8-9,12H2,1-5H3,(H,23,26)/t14-,15+,16+,18-/m0/s1
InChIKeyOIYFQGFCNWZJFI-LHHMISFZSA-N
MW401.58 g/mol
LogP4.40
Rot. Bonds5

About (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 11926043) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
PubChem CID11926043
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC Name(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)n1c(S[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O
InChIInChI=1S/C22H31N3O2S/c1-13(2)25-21(27)17-10-6-7-11-19(17)24-22(25)28-16(5)20(26)23-18-12-8-9-14(3)15(18)4/h6-7,10-11,13-16,18H,8-9,12H2,1-5H3,(H,23,26)/t14-,15+,16+,18-/m0/s1
InChIKeyOIYFQGFCNWZJFI-LHHMISFZSA-N
XLogP4.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

(2R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 11926045
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-prop-2-enylquinazolin-2-yl)sulfanylpropanamide
CID 11941033
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939624
(2R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 11939625
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-(3-methyl-4-oxobenzo[g]quinazolin-2-yl)sulfanylpropanamide
CID 11925648
(2S)-2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 11939252
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-[3-(2-methylpropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 11922981
(2R)-2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclohexylpropanamide
CID 40681888
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 8726103
(2S)-2-[1-(2-cyanoethyl)benzimidazol-2-yl]sulfanyl-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]propanamide
CID 98491895
N-(2,3-dimethylcyclohexyl)-2-(1-phenyltetrazol-5-yl)sulfanylpropanamide
CID 4828172

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (CID 11926043) is (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is CC(C)n1c(S[C@H](C)C(=O)N[C@H]2CCC[C@H](C)[C@H]2C)nc2ccccc2c1=O.
What is the InChIKey of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is OIYFQGFCNWZJFI-LHHMISFZSA-N. The full InChI is InChI=1S/C22H31N3O2S/c1-13(2)25-21(27)17-10-6-7-11-19(17)24-22(25)28-16(5)20(26)23-18-12-8-9-14(3)15(18)4/h6-7,10-11,13-16,18H,8-9,12H2,1-5H3,(H,23,26)/t14-,15+,16+,18-/m0/s1.
What are the key properties of (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
(2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 401.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 11926043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).