N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide

C18H22N4O2S — CID 120604457

IUPACN-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide
SMILESNCCNC(=O)c1ccccc1NC(=O)CCSCc1ccccn1
InChIInChI=1S/C18H22N4O2S/c19-9-11-21-18(24)15-6-1-2-7-16(15)22-17(23)8-12-25-13-14-5-3-4-10-20-14/h1-7,10H,8-9,11-13,19H2,(H,21,24)(H,22,23)
InChIKeyIZZSIZBBJOBYPJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.03
Rot. Bonds9

About N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide

N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide (PubChem CID 120604457) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide
PubChem CID120604457
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC NameN-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide
SMILESNCCNC(=O)c1ccccc1NC(=O)CCSCc1ccccn1
InChIInChI=1S/C18H22N4O2S/c19-9-11-21-18(24)15-6-1-2-7-16(15)22-17(23)8-12-25-13-14-5-3-4-10-20-14/h1-7,10H,8-9,11-13,19H2,(H,21,24)(H,22,23)
InChIKeyIZZSIZBBJOBYPJ-UHFFFAOYSA-N
XLogP2.03
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminopropyl)-3-(pyridin-2-ylmethylsulfanyl)propanamide
CID 119408369
N-(2-aminoethyl)-2-(4,4-dimethylpentanoylamino)benzamide
CID 120604437
N-(2-aminoethyl)-2-(4-benzamidobutanoylamino)benzamide
CID 120604009
N-[2-(methylamino)ethyl]-3-(pyridin-2-ylmethylsulfanyl)propanamide;dihydrochloride
CID 119503687
N-[2-(2-aminoethylcarbamoyl)phenyl]-N',N'-dimethylpentanediamide
CID 120603511
N-(2-aminoethyl)-2-(but-3-enoylamino)benzamide
CID 106999671
N-(2-aminoethyl)-1-[3-(pyridin-2-ylmethylsulfanyl)propanoyl]piperidine-3-carboxamide
CID 119481911
N-(2-aminoethyl)-2-[[2-(butanoylamino)acetyl]amino]benzamide
CID 120603546
N-(2-aminoethyl)-2-(4-ethoxybutanoylamino)benzamide
CID 107000016
N-(2-aminoethyl)-2-[(2-cycloheptylacetyl)amino]benzamide
CID 120604092
N-(2-aminoethyl)-2-[(2-tert-butylsulfanylacetyl)amino]benzamide;hydrochloride
CID 120604222
N-(2-aminoethyl)-2-(3,5-dimethylhexanoylamino)benzamide
CID 120603507

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide (CID 120604457) is N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide is NCCNC(=O)c1ccccc1NC(=O)CCSCc1ccccn1.
What is the InChIKey of N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide?
The InChIKey is IZZSIZBBJOBYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c19-9-11-21-18(24)15-6-1-2-7-16(15)22-17(23)8-12-25-13-14-5-3-4-10-20-14/h1-7,10H,8-9,11-13,19H2,(H,21,24)(H,22,23).
What are the key properties of N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide?
N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide has a molecular weight of 358.47 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[3-(pyridin-2-ylmethylsulfanyl)propanoylamino]benzamide is sourced from PubChem (CID 120604457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).