N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide

C23H21N3O3S3 — CID 25188503

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIInChI=1S/C23H21N3O3S3/c1-15-4-9-19-20(13-15)31-23(25-19)16-5-7-18(8-6-16)24-22(27)17-10-11-26(14-17)32(28,29)21-3-2-12-30-21/h2-9,12-13,17H,10-11,14H2,1H3,(H,24,27)
InChIKeyGPJJUWALCWFLAW-UHFFFAOYSA-N
MW483.64 g/mol
LogP4.98
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide (PubChem CID 25188503) has the molecular formula C23H21N3O3S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide
PubChem CID25188503
Molecular FormulaC23H21N3O3S3
Molecular Weight483.64 g/mol
Exact Mass483.07
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1
InChIInChI=1S/C23H21N3O3S3/c1-15-4-9-19-20(13-15)31-23(25-19)16-5-7-18(8-6-16)24-22(27)17-10-11-26(14-17)32(28,29)21-3-2-12-30-21/h2-9,12-13,17H,10-11,14H2,1H3,(H,24,27)
InChIKeyGPJJUWALCWFLAW-UHFFFAOYSA-N
XLogP4.98
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

FAAH inhibitor 1
CID 1190414
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 1001148
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 16830520
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
1-[(2-chlorobenzene)sulfonyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187407
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)azetidine-3-carboxamide
CID 25187409
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226
1-[(2-fluorobenzene)sulfonyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25188227
4-(6-methyl-1,3-benzothiazol-2-yl)-N-{[1-(thiophene-2-sulfonyl)piperidin-4-yl]methyl}aniline
CID 25188504
N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-(thiophene-2-sulfonyl)piperidine-4-carboxamide
CID 25188507

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide (CID 25188503) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide is Cc1ccc2nc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide?
The InChIKey is GPJJUWALCWFLAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S3/c1-15-4-9-19-20(13-15)31-23(25-19)16-5-7-18(8-6-16)24-22(27)17-10-11-26(14-17)32(28,29)21-3-2-12-30-21/h2-9,12-13,17H,10-11,14H2,1H3,(H,24,27).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 25188503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).