2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

C16H24ClN3O2S — CID 119450087

IUPAC2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC1CCNC1.Cl
InChIInChI=1S/C16H23N3O2S.ClH/c1-11(2)18-15(20)10-22-14-6-4-3-5-13(14)16(21)19-12-7-8-17-9-12;/h3-6,11-12,17H,7-10H2,1-2H3,(H,18,20)(H,19,21);1H
InChIKeySXPDKWUJZFWZNU-UHFFFAOYSA-N
MW357.91 g/mol
LogP1.82
Rot. Bonds6

About 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride

2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (PubChem CID 119450087) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.

Molecular Properties

Compound Name2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
PubChem CID119450087
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
SMILESCC(C)NC(=O)CSc1ccccc1C(=O)NC1CCNC1.Cl
InChIInChI=1S/C16H23N3O2S.ClH/c1-11(2)18-15(20)10-22-14-6-4-3-5-13(14)16(21)19-12-7-8-17-9-12;/h3-6,11-12,17H,7-10H2,1-2H3,(H,18,20)(H,19,21);1H
InChIKeySXPDKWUJZFWZNU-UHFFFAOYSA-N
XLogP1.82
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide
CID 119450088
N-cyclopropyl-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide
CID 9165626
2-methylsulfanyl-N-[(3R)-pyrrolidin-3-yl]benzamide
CID 79688478
2-[2-(3-methoxyanilino)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451413
2-[2-(cyclooctylamino)-2-oxoethyl]sulfanyl-N-cyclopentylbenzamide
CID 9214809
2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-N-piperidin-3-ylbenzamide
CID 119427657
2-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119451548
2-[2-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]sulfanyl-N-propan-2-ylacetamide;hydrochloride
CID 120655618
N-(2-amino-1-cyclohexylethyl)-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119589366
2-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanyl-N-piperidin-4-ylbenzamide
CID 119388889
N-piperidin-3-yl-2-(thiophen-2-ylmethylsulfanyl)benzamide;hydrochloride
CID 119426390
N-[3-(methylamino)propyl]-2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzamide;hydrochloride
CID 119430064

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The IUPAC name of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride (CID 119450087) is 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride.
What is the SMILES notation for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The canonical SMILES for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is CC(C)NC(=O)CSc1ccccc1C(=O)NC1CCNC1.Cl.
What is the InChIKey of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
The InChIKey is SXPDKWUJZFWZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S.ClH/c1-11(2)18-15(20)10-22-14-6-4-3-5-13(14)16(21)19-12-7-8-17-9-12;/h3-6,11-12,17H,7-10H2,1-2H3,(H,18,20)(H,19,21);1H.
What are the key properties of 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride?
2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride has a molecular weight of 357.91 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanyl-N-pyrrolidin-3-ylbenzamide;hydrochloride is sourced from PubChem (CID 119450087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).