(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

C22H28N4O2S — CID 8725947

IUPAC(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)n1c(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H28N4O2S/c1-15(2)26-20(28)17-10-6-7-11-18(17)24-21(26)29-16(3)19(27)25(4)22(14-23)12-8-5-9-13-22/h6-7,10-11,15-16H,5,8-9,12-13H2,1-4H3/t16-/m0/s1
InChIKeyRHNCZZWPQNNOBY-INIZCTEOSA-N
MW412.56 g/mol
LogP4.14
Rot. Bonds5

About (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide

(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (PubChem CID 8725947) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
PubChem CID8725947
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
SMILESCC(C)n1c(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C22H28N4O2S/c1-15(2)26-20(28)17-10-6-7-11-18(17)24-21(26)29-16(3)19(27)25(4)22(14-23)12-8-5-9-13-22/h6-7,10-11,15-16H,5,8-9,12-13H2,1-4H3/t16-/m0/s1
InChIKeyRHNCZZWPQNNOBY-INIZCTEOSA-N
XLogP4.14
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8725954
N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 7427950
N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427800
(2S)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanenitrile
CID 7427802
2-(2-oxo-1-phenyl-2-piperidin-1-ylethyl)sulfanyl-3-propan-2-ylquinazolin-4-one
CID 24654189
2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-propan-2-ylquinazolin-4-one
CID 42984387
2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 51235207
(2R)-N-(2-fluorophenyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 7427759
(2S)-2-[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
CID 41101622
N-(1-cyanocyclohexyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 51261752
(2R)-N-(ethylcarbamoyl)-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 2639363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide (CID 8725947) is (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is CC(C)n1c(S[C@@H](C)C(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
The InChIKey is RHNCZZWPQNNOBY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-15(2)26-20(28)17-10-6-7-11-18(17)24-21(26)29-16(3)19(27)25(4)22(14-23)12-8-5-9-13-22/h6-7,10-11,15-16H,5,8-9,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide?
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide has a molecular weight of 412.56 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 8725947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).