2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide

C17H24N4O3S3 — CID 142891955

IUPAC2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
SMILESCN(C(=O)CNC1CCC1)c1ccc(N2CCC(N(S)S(O)=S)C2=O)cc1
InChIInChI=1S/C17H24N4O3S3/c1-19(16(22)11-18-12-3-2-4-12)13-5-7-14(8-6-13)20-10-9-15(17(20)23)21(25)27(24)26/h5-8,12,15,18,25H,2-4,9-11H2,1H3,(H,24,26)
InChIKeyOFCOWRBKDBODNB-UHFFFAOYSA-N
MW428.61 g/mol
LogP1.51
Rot. Bonds7

About 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide

2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide (PubChem CID 142891955) has the molecular formula C17H24N4O3S3 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide.

Molecular Properties

Compound Name2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
PubChem CID142891955
Molecular FormulaC17H24N4O3S3
Molecular Weight428.61 g/mol
Exact Mass428.10
IUPAC Name2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide
SMILESCN(C(=O)CNC1CCC1)c1ccc(N2CCC(N(S)S(O)=S)C2=O)cc1
InChIInChI=1S/C17H24N4O3S3/c1-19(16(22)11-18-12-3-2-4-12)13-5-7-14(8-6-13)20-10-9-15(17(20)23)21(25)27(24)26/h5-8,12,15,18,25H,2-4,9-11H2,1H3,(H,24,26)
InChIKeyOFCOWRBKDBODNB-UHFFFAOYSA-N
XLogP1.51
TPSA76.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.61
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(aminomethyl)cyclopropyl]phenyl]-3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidine
CID 142892017
2-(cyclopropylamino)-N-(4-hydroxyphenyl)-N-methylacetamide
CID 103606290
4-[2-[1-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]cyclopropyl]ethyl]morpholine
CID 142892139
2-(cyclobutylamino)-N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-N-methylacetamide
CID 10218110
2-(cyclopentylamino)-N-(3-hydroxyphenyl)-N-methylacetamide
CID 107734715
2-(cyclopropylamino)-N-methyl-N-naphthalen-2-ylacetamide
CID 115158419
N-methyl-2-(methylamino)-N-(2-oxo-1-phenylpyrrolidin-3-yl)acetamide
CID 119776453
2-(cyclopentylamino)-N-[4-[1-(4-methoxyphenyl)-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-6-yl]phenyl]-N-methylacetamide;2,2,2-trifluoroacetic acid
CID 87940954
2-(cyclohexylamino)-N-methyl-N-[4-methyl-3-[methyl(propyl)amino]phenyl]acetamide
CID 142249975
3-[methyl-(2-oxo-1-phenylpyrrolidin-3-yl)amino]propanoic acid
CID 119958678
1-[4-(dimethylamino)phenyl]-3-(methylamino)pyrrolidin-2-one
CID 54973015
3-amino-N-methyl-N-(2-oxo-1-phenylpyrrolidin-3-yl)propanamide
CID 119319400

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide?
The IUPAC name of 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide (CID 142891955) is 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide.
What is the SMILES notation for 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide?
The canonical SMILES for 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide is CN(C(=O)CNC1CCC1)c1ccc(N2CCC(N(S)S(O)=S)C2=O)cc1.
What is the InChIKey of 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide?
The InChIKey is OFCOWRBKDBODNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O3S3/c1-19(16(22)11-18-12-3-2-4-12)13-5-7-14(8-6-13)20-10-9-15(17(20)23)21(25)27(24)26/h5-8,12,15,18,25H,2-4,9-11H2,1H3,(H,24,26).
What are the key properties of 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide?
2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide has a molecular weight of 428.61 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-N-[4-[3-[hydroxysulfinothioyl(sulfanyl)amino]-2-oxopyrrolidin-1-yl]phenyl]-N-methylacetamide is sourced from PubChem (CID 142891955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).