2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide

C20H23N3OS — CID 71864722

IUPAC2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide
SMILESCC(C)(C#N)CCCSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C20H23N3OS/c1-20(2,13-21)10-5-11-25-18-12-16(19(24)22-14-8-9-14)15-6-3-4-7-17(15)23-18/h3-4,6-7,12,14H,5,8-11H2,1-2H3,(H,22,24)
InChIKeyZAMMAXCEGNOPSH-UHFFFAOYSA-N
MW353.49 g/mol
LogP4.55
Rot. Bonds7

About 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide

2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide (PubChem CID 71864722) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide
PubChem CID71864722
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide
SMILESCC(C)(C#N)CCCSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C20H23N3OS/c1-20(2,13-21)10-5-11-25-18-12-16(19(24)22-14-8-9-14)15-6-3-4-7-17(15)23-18/h3-4,6-7,12,14H,5,8-11H2,1-2H3,(H,22,24)
InChIKeyZAMMAXCEGNOPSH-UHFFFAOYSA-N
XLogP4.55
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
2-(2-tert-butylsulfanylethylamino)-N-cyclopropylquinoline-4-carboxamide
CID 133275936
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
2-[1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46647045
N-cyclopropyl-2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27625913
N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645988
N-cyclopropyl-2-[2-hydroxy-3-(2-propan-2-ylphenoxy)propyl]sulfanylquinoline-4-carboxamide
CID 74633448
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinoline-4-carboxamide
CID 39006286
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The IUPAC name of 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide (CID 71864722) is 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide.
What is the SMILES notation for 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The canonical SMILES for 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide is CC(C)(C#N)CCCSc1cc(C(=O)NC2CC2)c2ccccc2n1.
What is the InChIKey of 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The InChIKey is ZAMMAXCEGNOPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS/c1-20(2,13-21)10-5-11-25-18-12-16(19(24)22-14-8-9-14)15-6-3-4-7-17(15)23-18/h3-4,6-7,12,14H,5,8-11H2,1-2H3,(H,22,24).
What are the key properties of 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide?
2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide is sourced from PubChem (CID 71864722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).