2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide

C19H25N3OS — CID 78831023

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CSc2nc3c(cc2C#N)CCCC3)CC1
InChIInChI=1S/C19H25N3OS/c1-13-6-8-16(9-7-13)21-18(23)12-24-19-15(11-20)10-14-4-2-3-5-17(14)22-19/h10,13,16H,2-9,12H2,1H3,(H,21,23)
InChIKeyKLRHILNRVWOFJW-UHFFFAOYSA-N
MW343.50 g/mol
LogP3.62
Rot. Bonds4

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide (PubChem CID 78831023) has the molecular formula C19H25N3OS and a molecular weight of 343.50 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
PubChem CID78831023
Molecular FormulaC19H25N3OS
Molecular Weight343.50 g/mol
Exact Mass343.17
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide
SMILESCC1CCC(NC(=O)CSc2nc3c(cc2C#N)CCCC3)CC1
InChIInChI=1S/C19H25N3OS/c1-13-6-8-16(9-7-13)21-18(23)12-24-19-15(11-20)10-14-4-2-3-5-17(14)22-19/h10,13,16H,2-9,12H2,1H3,(H,21,23)
InChIKeyKLRHILNRVWOFJW-UHFFFAOYSA-N
XLogP3.62
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.50
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-oxopropylsulfanyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2885672
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]acetic acid
CID 845582
2-(2-oxopropylsulfanyl)-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carbonitrile
CID 71670117
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 2885699
2-[[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 78831119
N-(5-chloro-2-cyanophenyl)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830896
2-[2-(azocan-1-yl)-2-oxoethyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 78831177
2-[(3-cyano-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 5084092
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 1086238
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 3685784
N-[2-(4-chlorophenyl)ethyl]-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]acetamide
CID 78830923
2-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 2140504

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide (CID 78831023) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide is CC1CCC(NC(=O)CSc2nc3c(cc2C#N)CCCC3)CC1.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide?
The InChIKey is KLRHILNRVWOFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS/c1-13-6-8-16(9-7-13)21-18(23)12-24-19-15(11-20)10-14-4-2-3-5-17(14)22-19/h10,13,16H,2-9,12H2,1H3,(H,21,23).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide has a molecular weight of 343.50 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methylcyclohexyl)acetamide is sourced from PubChem (CID 78831023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).