N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide

C22H20N4O2S — CID 87850179

IUPACN-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide
SMILESN#CCNC(=O)C(CNC(=O)c1cnc2ccccc2c1)SCc1ccccc1
InChIInChI=1S/C22H20N4O2S/c23-10-11-24-22(28)20(29-15-16-6-2-1-3-7-16)14-26-21(27)18-12-17-8-4-5-9-19(17)25-13-18/h1-9,12-13,20H,11,14-15H2,(H,24,28)(H,26,27)
InChIKeyNHWXCYFAZBHJJN-UHFFFAOYSA-N
MW404.50 g/mol
LogP2.91
Rot. Bonds8

About N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide

N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide (PubChem CID 87850179) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide
PubChem CID87850179
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide
SMILESN#CCNC(=O)C(CNC(=O)c1cnc2ccccc2c1)SCc1ccccc1
InChIInChI=1S/C22H20N4O2S/c23-10-11-24-22(28)20(29-15-16-6-2-1-3-7-16)14-26-21(27)18-12-17-8-4-5-9-19(17)25-13-18/h1-9,12-13,20H,11,14-15H2,(H,24,28)(H,26,27)
InChIKeyNHWXCYFAZBHJJN-UHFFFAOYSA-N
XLogP2.91
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide
CID 57170740
N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]thiophene-3-carboxamide
CID 87848249
tert-butyl N-[[3-[[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]carbamoyl]phenyl]methyl]carbamate
CID 87848807
N-(2-methoxyethyl)quinoline-3-carboxamide
CID 110694742
3-hydroxy-2-(quinoline-3-carbonylamino)propanoic acid
CID 110489479
N-(5-hydroxypentyl)quinoline-3-carboxamide
CID 110489508
N-[2-(4-fluorophenyl)ethyl]quinoline-3-carboxamide
CID 110694769
3-(quinolin-3-ylmethylsulfanyl)butanoic acid
CID 114203431
N-[[3-(methoxymethyl)-1H-pyrazol-5-yl]methyl]quinoline-3-carboxamide
CID 56755942
N-[2-(2-hydroxyethoxy)ethyl]quinoline-3-carboxamide
CID 110489496
N-(4,4,4-trifluoro-2-methyl-1-phenylbutan-2-yl)quinoline-3-carboxamide
CID 138473275
2-ethyl-N-(quinolin-3-ylmethyl)butanamide
CID 110733756

Frequently Asked Questions

What is the IUPAC name of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide?
The IUPAC name of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide (CID 87850179) is N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide.
What is the SMILES notation for N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide?
The canonical SMILES for N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide is N#CCNC(=O)C(CNC(=O)c1cnc2ccccc2c1)SCc1ccccc1.
What is the InChIKey of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide?
The InChIKey is NHWXCYFAZBHJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c23-10-11-24-22(28)20(29-15-16-6-2-1-3-7-16)14-26-21(27)18-12-17-8-4-5-9-19(17)25-13-18/h1-9,12-13,20H,11,14-15H2,(H,24,28)(H,26,27).
What are the key properties of N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide?
N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide is sourced from PubChem (CID 87850179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).