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

C24H23N3O3S3 — CID 25188508

IUPACN-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12
InChIInChI=1S/C24H23N3O3S3/c1-16-4-2-5-20-22(16)26-24(32-20)18-7-9-19(10-8-18)25-23(28)17-11-13-27(14-12-17)33(29,30)21-6-3-15-31-21/h2-10,15,17H,11-14H2,1H3,(H,25,28)
InChIKeyYFSJSEQQUOXJSS-UHFFFAOYSA-N
MW497.67 g/mol
LogP5.37
Rot. Bonds5

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

N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25188508) has the molecular formula C24H23N3O3S3 and a molecular weight of 497.67 g/mol. Its IUPAC name is N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25188508
Molecular FormulaC24H23N3O3S3
Molecular Weight497.67 g/mol
Exact Mass497.09
IUPAC NameN-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESCc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12
InChIInChI=1S/C24H23N3O3S3/c1-16-4-2-5-20-22(16)26-24(32-20)18-7-9-19(10-8-18)25-23(28)17-11-13-27(14-12-17)33(29,30)21-6-3-15-31-21/h2-10,15,17H,11-14H2,1H3,(H,25,28)
InChIKeyYFSJSEQQUOXJSS-UHFFFAOYSA-N
XLogP5.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.67
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25188508) is N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is Cc1cccc2sc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5cccs5)CC4)cc3)nc12.
What is the InChIKey of N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is YFSJSEQQUOXJSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S3/c1-16-4-2-5-20-22(16)26-24(32-20)18-7-9-19(10-8-18)25-23(28)17-11-13-27(14-12-17)33(29,30)21-6-3-15-31-21/h2-10,15,17H,11-14H2,1H3,(H,25,28).
What are the key properties of N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 497.67 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methyl-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25188508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).