N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide

C20H23N3OS — CID 31098743

IUPACN-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc12
InChIInChI=1S/C20H23N3OS/c1-15-12-18(22-17-9-5-4-8-16(15)17)25-13-19(24)23(2)20(14-21)10-6-3-7-11-20/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
InChIKeyKCBWMNNEBQHGOE-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.32
Rot. Bonds4

About N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide

N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 31098743) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
PubChem CID31098743
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC NameN-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc12
InChIInChI=1S/C20H23N3OS/c1-15-12-18(22-17-9-5-4-8-16(15)17)25-13-19(24)23(2)20(14-21)10-6-3-7-11-20/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3
InChIKeyKCBWMNNEBQHGOE-UHFFFAOYSA-N
XLogP4.32
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide (CID 31098743) is N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide is Cc1cc(SCC(=O)N(C)C2(C#N)CCCCC2)nc2ccccc12.
What is the InChIKey of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is KCBWMNNEBQHGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-15-12-18(22-17-9-5-4-8-16(15)17)25-13-19(24)23(2)20(14-21)10-6-3-7-11-20/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3.
What are the key properties of N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide?
N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 353.49 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-N-methyl-2-(4-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 31098743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).