N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C18H21N3O2S2 — CID 46407451

IUPACN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESO=C(NCCCN1CCCC1=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C18H21N3O2S2/c22-17-7-3-9-21(17)10-4-8-19-18(23)15-5-1-2-6-16(15)25-12-14-11-24-13-20-14/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,19,23)
InChIKeyMXBCZAFQSBCYLE-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.18
Rot. Bonds8

About N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 46407451) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

Compound NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
PubChem CID46407451
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC NameN-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
SMILESO=C(NCCCN1CCCC1=O)c1ccccc1SCc1cscn1
InChIInChI=1S/C18H21N3O2S2/c22-17-7-3-9-21(17)10-4-8-19-18(23)15-5-1-2-6-16(15)25-12-14-11-24-13-20-14/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,19,23)
InChIKeyMXBCZAFQSBCYLE-UHFFFAOYSA-N
XLogP3.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.18
H-Bond Donors ≤ 51
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-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-4-carboxamide
CID 63048000
N-[2-(2-methoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 36653546
N-(6-pyrrolidin-1-yl-3-pyridinyl)-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 39505038
2-[(2-bromophenyl)methoxy]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 112763208
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 120946073
N-[(1-phenylpyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 46403262
N-[2-(dimethylamino)-2-phenylethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 47021185
2-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-pyridine-3-carboxamide
CID 34842840
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide;dihydrochloride
CID 120946072
N-[2-(4-butoxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55797013
N-[4-(2,3-dihydroindol-1-yl)phenyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
CID 55731318
2-chloro-N-[3-oxo-3-[3-(2-oxopyrrolidin-1-yl)propylamino]propyl]benzamide
CID 30483231

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The IUPAC name of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 46407451) is N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.
What is the SMILES notation for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The canonical SMILES for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is O=C(NCCCN1CCCC1=O)c1ccccc1SCc1cscn1.
What is the InChIKey of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
The InChIKey is MXBCZAFQSBCYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c22-17-7-3-9-21(17)10-4-8-19-18(23)15-5-1-2-6-16(15)25-12-14-11-24-13-20-14/h1-2,5-6,11,13H,3-4,7-10,12H2,(H,19,23).
What are the key properties of N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?
N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 375.52 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 46407451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).