1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

C16H17N3O4S2 — CID 55374561

IUPAC1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(C4CC4)C3)sc2c1
InChIInChI=1S/C16H17N3O4S2/c1-25(22,23)11-4-5-12-13(7-11)24-16(17-12)18-15(21)9-6-14(20)19(8-9)10-2-3-10/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,17,18,21)
InChIKeyAERDBWJODXONNQ-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.65
Rot. Bonds4

About 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide

1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 55374561) has the molecular formula C16H17N3O4S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
PubChem CID55374561
Molecular FormulaC16H17N3O4S2
Molecular Weight379.46 g/mol
Exact Mass379.07
IUPAC Name1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(C4CC4)C3)sc2c1
InChIInChI=1S/C16H17N3O4S2/c1-25(22,23)11-4-5-12-13(7-11)24-16(17-12)18-15(21)9-6-14(20)19(8-9)10-2-3-10/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,17,18,21)
InChIKeyAERDBWJODXONNQ-UHFFFAOYSA-N
XLogP1.65
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-N-(6-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 17081409
1-(3-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42655700
1-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 24686356
(3S)-1-(3-methoxyphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 40932407
(3S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxo-1-(3-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 51869312
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
1-[(4-fluorophenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42654592
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
1-[(2-methoxyphenyl)methyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 42653679
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
1-cyclopentyl-5-oxo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxamide
CID 167895842
1-cyclopropyl-5-oxo-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-3-carboxamide
CID 71884515

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide (CID 55374561) is 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)C3CC(=O)N(C4CC4)C3)sc2c1.
What is the InChIKey of 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AERDBWJODXONNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S2/c1-25(22,23)11-4-5-12-13(7-11)24-16(17-12)18-15(21)9-6-14(20)19(8-9)10-2-3-10/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,17,18,21).
What are the key properties of 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide?
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 55374561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).