N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride

C16H24ClN3O2S — CID 119407692

IUPACN-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride
SMILESCl.NCCCNC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C16H23N3O2S.ClH/c17-8-5-9-18-16(21)13-6-1-2-7-14(13)22-12-15(20)19-10-3-4-11-19;/h1-2,6-7H,3-5,8-12,17H2,(H,18,21);1H
InChIKeyMARVLNNNCTWIAQ-UHFFFAOYSA-N
MW357.91 g/mol
LogP1.90
Rot. Bonds7

About N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride

N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride (PubChem CID 119407692) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride
PubChem CID119407692
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC NameN-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride
SMILESCl.NCCCNC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C16H23N3O2S.ClH/c17-8-5-9-18-16(21)13-6-1-2-7-14(13)22-12-15(20)19-10-3-4-11-19;/h1-2,6-7H,3-5,8-12,17H2,(H,18,21);1H
InChIKeyMARVLNNNCTWIAQ-UHFFFAOYSA-N
XLogP1.90
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-pentylbenzamide
CID 112759734
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(2-phenylethyl)benzamide
CID 24817982
N-(3-aminopropyl)-2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzamide;hydrochloride
CID 119406624
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(3-propan-2-yloxypropyl)benzamide
CID 4795071
N-[2-(2-fluorophenyl)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39713947
N-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 47100068
N-[2-(ethylamino)ethyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 119507987
2-(2-fluorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 39965228
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide
CID 39990130
2-[2-(azetidin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 43351408
(2R)-2-[[2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoyl]amino]propanoic acid
CID 119244244
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-(1-phenylethyl)benzamide
CID 24980996

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride (CID 119407692) is N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride is Cl.NCCCNC(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride?
The InChIKey is MARVLNNNCTWIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.ClH/c17-8-5-9-18-16(21)13-6-1-2-7-14(13)22-12-15(20)19-10-3-4-11-19;/h1-2,6-7H,3-5,8-12,17H2,(H,18,21);1H.
What are the key properties of N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride?
N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride has a molecular weight of 357.91 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzamide;hydrochloride is sourced from PubChem (CID 119407692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).