2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide

C21H25N3OS — CID 1176859

IUPAC2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCc1ccc(C)c2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)c(C#N)cc12
InChIInChI=1S/C21H25N3OS/c1-13-8-9-15(3)20-17(13)10-16(11-22)21(24-20)26-12-19(25)23-18-7-5-4-6-14(18)2/h8-10,14,18H,4-7,12H2,1-3H3,(H,23,25)/t14-,18-/m1/s1
InChIKeyQMVKRTIINCIVPF-RDTXWAMCSA-N
MW367.52 g/mol
LogP4.51
Rot. Bonds4

About 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide

2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide (PubChem CID 1176859) has the molecular formula C21H25N3OS and a molecular weight of 367.52 g/mol. Its IUPAC name is 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
PubChem CID1176859
Molecular FormulaC21H25N3OS
Molecular Weight367.52 g/mol
Exact Mass367.17
IUPAC Name2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
SMILESCc1ccc(C)c2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)c(C#N)cc12
InChIInChI=1S/C21H25N3OS/c1-13-8-9-15(3)20-17(13)10-16(11-22)21(24-20)26-12-19(25)23-18-7-5-4-6-14(18)2/h8-10,14,18H,4-7,12H2,1-3H3,(H,23,25)/t14-,18-/m1/s1
InChIKeyQMVKRTIINCIVPF-RDTXWAMCSA-N
XLogP4.51
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.52
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide with MolForge

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Related Compounds

5,8-dimethyl-2-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 1450176
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 1207153
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,4-dimethylphenyl)acetamide
CID 1207152
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(2,3-dimethylphenyl)acetamide
CID 1374606
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-(3-cyano-4,5-dimethylthiophen-2-yl)acetamide
CID 1450202
benzyl 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanylacetate
CID 1450230
N-[(1R,2R)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 7116669
N-[(1S,2S)-2-methylcyclohexyl]-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 7116672
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-cyclohexylacetamide
CID 865629
N-[(1R,2S)-2-methylcyclohexyl]-2-(4-methylphenyl)sulfanylacetamide
CID 894002
2-[(2-cyanophenyl)methylsulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 8967810
2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[(2-methylcyclohexyl)carbamoyl]acetamide
CID 46812435

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The IUPAC name of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide (CID 1176859) is 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide.
What is the SMILES notation for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The canonical SMILES for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide is Cc1ccc(C)c2nc(SCC(=O)N[C@@H]3CCCC[C@H]3C)c(C#N)cc12.
What is the InChIKey of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
The InChIKey is QMVKRTIINCIVPF-RDTXWAMCSA-N. The full InChI is InChI=1S/C21H25N3OS/c1-13-8-9-15(3)20-17(13)10-16(11-22)21(24-20)26-12-19(25)23-18-7-5-4-6-14(18)2/h8-10,14,18H,4-7,12H2,1-3H3,(H,23,25)/t14-,18-/m1/s1.
What are the key properties of 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide?
2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide has a molecular weight of 367.52 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-5,8-dimethylquinolin-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide is sourced from PubChem (CID 1176859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).