N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide

C18H18N4O2S — CID 57170740

IUPACN-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccccc1)SCc1cccnc1
InChIInChI=1S/C18H18N4O2S/c19-8-10-21-18(24)16(25-13-14-5-4-9-20-11-14)12-22-17(23)15-6-2-1-3-7-15/h1-7,9,11,16H,10,12-13H2,(H,21,24)(H,22,23)
InChIKeyTYZXFQILTVLMDQ-UHFFFAOYSA-N
MW354.44 g/mol
LogP1.75
Rot. Bonds8

About N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide

N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide (PubChem CID 57170740) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide.

Molecular Properties

Compound NameN-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide
PubChem CID57170740
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC NameN-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide
SMILESN#CCNC(=O)C(CNC(=O)c1ccccc1)SCc1cccnc1
InChIInChI=1S/C18H18N4O2S/c19-8-10-21-18(24)16(25-13-14-5-4-9-20-11-14)12-22-17(23)15-6-2-1-3-7-15/h1-7,9,11,16H,10,12-13H2,(H,21,24)(H,22,23)
InChIKeyTYZXFQILTVLMDQ-UHFFFAOYSA-N
XLogP1.75
TPSA94.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.75
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-[2-benzylsulfanyl-3-(cyanomethylamino)-3-oxopropyl]quinoline-3-carboxamide
CID 87850179
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
2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 2898433
(2S)-2-benzylsulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 958330
2-(pyridin-3-ylmethylsulfanyl)propanoic acid
CID 24692190
N-[4-(cyanomethylamino)-4-oxo-3-phenylsulfanylbutyl]benzamide
CID 57024632
N-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-2-phenylethyl]pyridine-3-carboxamide
CID 146220042
N-(4-hydroxy-2-methylpentyl)-4-(pyridin-3-ylmethylsulfanyl)benzamide
CID 111448039
N-(2-phenylpropyl)pyridine-3-carboxamide
CID 46446505
N-benzylpyridine-3-carboxamide chloride
CID 21204170
2-methyl-3-(pyridine-3-carbonylamino)propanoic acid
CID 53211442

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide?
The IUPAC name of N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide (CID 57170740) is N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide.
What is the SMILES notation for N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide?
The canonical SMILES for N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide is N#CCNC(=O)C(CNC(=O)c1ccccc1)SCc1cccnc1.
What is the InChIKey of N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide?
The InChIKey is TYZXFQILTVLMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c19-8-10-21-18(24)16(25-13-14-5-4-9-20-11-14)12-22-17(23)15-6-2-1-3-7-15/h1-7,9,11,16H,10,12-13H2,(H,21,24)(H,22,23).
What are the key properties of N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide?
N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide has a molecular weight of 354.44 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyanomethylamino)-3-oxo-2-(pyridin-3-ylmethylsulfanyl)propyl]benzamide is sourced from PubChem (CID 57170740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).