1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide

C21H22N4O4S2 — CID 108792413

IUPAC1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3=O)ccc2s1
InChIInChI=1S/C21H22N4O4S2/c1-13-24-18-11-16(4-7-19(18)30-13)25-12-15(10-20(25)26)21(27)23-9-8-14-2-5-17(6-3-14)31(22,28)29/h2-7,11,15H,8-10,12H2,1H3,(H,23,27)(H2,22,28,29)
InChIKeyVYYKWLWIFALHSV-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.96
Rot. Bonds6

About 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide

1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide (PubChem CID 108792413) has the molecular formula C21H22N4O4S2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
PubChem CID108792413
Molecular FormulaC21H22N4O4S2
Molecular Weight458.57 g/mol
Exact Mass458.11
IUPAC Name1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
SMILESCc1nc2cc(N3CC(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3=O)ccc2s1
InChIInChI=1S/C21H22N4O4S2/c1-13-24-18-11-16(4-7-19(18)30-13)25-12-15(10-20(25)26)21(27)23-9-8-14-2-5-17(6-3-14)31(22,28)29/h2-7,11,15H,8-10,12H2,1H3,(H,23,27)(H2,22,28,29)
InChIKeyVYYKWLWIFALHSV-UHFFFAOYSA-N
XLogP1.96
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-butylphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 46585953
(3R)-5-oxo-1-phenyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 9350652
1-(3-methoxyphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 42652015
5-oxo-1-(4-propan-2-ylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 131894541
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(3-propan-2-yloxypropyl)pyrrolidine-3-carboxamide
CID 108792356
N-(4-ethylphenyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108804603
N-(1,3-benzodioxol-5-ylmethyl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792285
3-[[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]benzoic acid
CID 108745421
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 108804559
(3S)-1-(2-methylphenyl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide
CID 9351066
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide (CID 108792413) is 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide is Cc1nc2cc(N3CC(C(=O)NCCc4ccc(S(N)(=O)=O)cc4)CC3=O)ccc2s1.
What is the InChIKey of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is VYYKWLWIFALHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S2/c1-13-24-18-11-16(4-7-19(18)30-13)25-12-15(10-20(25)26)21(27)23-9-8-14-2-5-17(6-3-14)31(22,28)29/h2-7,11,15H,8-10,12H2,1H3,(H,23,27)(H2,22,28,29).
What are the key properties of 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide?
1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxo-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108792413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).