N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide

C22H23N3OS — CID 78902687

IUPACN-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide
SMILESN#Cc1cc2c(nc1SCC(=O)N(Cc1ccccc1)C1CC1)CCCC2
InChIInChI=1S/C22H23N3OS/c23-13-18-12-17-8-4-5-9-20(17)24-22(18)27-15-21(26)25(19-10-11-19)14-16-6-2-1-3-7-16/h1-3,6-7,12,19H,4-5,8-11,14-15H2
InChIKeyOMZUTQFKDRJSEX-UHFFFAOYSA-N
MW377.51 g/mol
LogP4.12
Rot. Bonds6

About N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide

N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide (PubChem CID 78902687) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide
PubChem CID78902687
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC NameN-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide
SMILESN#Cc1cc2c(nc1SCC(=O)N(Cc1ccccc1)C1CC1)CCCC2
InChIInChI=1S/C22H23N3OS/c23-13-18-12-17-8-4-5-9-20(17)24-22(18)27-15-21(26)25(19-10-11-19)14-16-6-2-1-3-7-16/h1-3,6-7,12,19H,4-5,8-11,14-15H2
InChIKeyOMZUTQFKDRJSEX-UHFFFAOYSA-N
XLogP4.12
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide?
The IUPAC name of N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide (CID 78902687) is N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide.
What is the SMILES notation for N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide?
The canonical SMILES for N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide is N#Cc1cc2c(nc1SCC(=O)N(Cc1ccccc1)C1CC1)CCCC2.
What is the InChIKey of N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide?
The InChIKey is OMZUTQFKDRJSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3OS/c23-13-18-12-17-8-4-5-9-20(17)24-22(18)27-15-21(26)25(19-10-11-19)14-16-6-2-1-3-7-16/h1-3,6-7,12,19H,4-5,8-11,14-15H2.
What are the key properties of N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide?
N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide has a molecular weight of 377.51 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-cyclopropylacetamide is sourced from PubChem (CID 78902687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).