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

C21H26N4O2S — CID 7427950

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
SMILESCC(C)n1c(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C21H26N4O2S/c1-15(2)25-19(27)16-9-5-6-10-17(16)23-20(25)28-13-18(26)24(3)21(14-22)11-7-4-8-12-21/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3
InChIKeyPANJZZMDZAFYBD-UHFFFAOYSA-N
MW398.53 g/mol
LogP3.75
Rot. Bonds5

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

N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide (PubChem CID 7427950) has the molecular formula C21H26N4O2S and a molecular weight of 398.53 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
PubChem CID7427950
Molecular FormulaC21H26N4O2S
Molecular Weight398.53 g/mol
Exact Mass398.18
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
SMILESCC(C)n1c(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O
InChIInChI=1S/C21H26N4O2S/c1-15(2)25-19(27)16-9-5-6-10-17(16)23-20(25)28-13-18(26)24(3)21(14-22)11-7-4-8-12-21/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3
InChIKeyPANJZZMDZAFYBD-UHFFFAOYSA-N
XLogP3.75
TPSA78.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyanocyclohexyl)-N-methyl-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 18081751
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CID 8725954
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylpropanamide
CID 8725947
N-(1-cyanocyclohexyl)-2-[1-(difluoromethyl)benzimidazol-2-yl]sulfanyl-N-methylacetamide
CID 51261752
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 31098743
N-(1-cyanocyclohexyl)-N-methyl-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)acetamide
CID 18081749
2-[3-[(2R)-butan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N,N-di(propan-2-yl)acetamide
CID 2529335
2-[7-chloro-3-(furan-2-ylmethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 31103896
N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 2624633
N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide
CID 8807350
2-(7-chloro-4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanyl-N-(1-cyanocyclopentyl)acetamide
CID 7428048
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1-cyanocyclohexyl)-N-methylacetamide
CID 7989191

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide (CID 7427950) is N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide is CC(C)n1c(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc2c1=O.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide?
The InChIKey is PANJZZMDZAFYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2S/c1-15(2)25-19(27)16-9-5-6-10-17(16)23-20(25)28-13-18(26)24(3)21(14-22)11-7-4-8-12-21/h5-6,9-10,15H,4,7-8,11-13H2,1-3H3.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide has a molecular weight of 398.53 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(4-oxo-3-propan-2-ylquinazolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 7427950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).