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

C23H20ClN3O3S3 — CID 25188507

IUPACN-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H20ClN3O3S3/c24-17-5-8-19-20(14-17)32-23(26-19)16-3-6-18(7-4-16)25-22(28)15-9-11-27(12-10-15)33(29,30)21-2-1-13-31-21/h1-8,13-15H,9-12H2,(H,25,28)
InChIKeyZYYFZOHIGWACKH-UHFFFAOYSA-N
MW518.09 g/mol
LogP5.72
Rot. Bonds5

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

N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 25188507) has the molecular formula C23H20ClN3O3S3 and a molecular weight of 518.09 g/mol. Its IUPAC name is N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID25188507
Molecular FormulaC23H20ClN3O3S3
Molecular Weight518.09 g/mol
Exact Mass517.04
IUPAC NameN-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H20ClN3O3S3/c24-17-5-8-19-20(14-17)32-23(26-19)16-3-6-18(7-4-16)25-22(28)15-9-11-27(12-10-15)33(29,30)21-2-1-13-31-21/h1-8,13-15H,9-12H2,(H,25,28)
InChIKeyZYYFZOHIGWACKH-UHFFFAOYSA-N
XLogP5.72
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.09
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 25188507) is N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(Nc1ccc(-c2nc3ccc(Cl)cc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZYYFZOHIGWACKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S3/c24-17-5-8-19-20(14-17)32-23(26-19)16-3-6-18(7-4-16)25-22(28)15-9-11-27(12-10-15)33(29,30)21-2-1-13-31-21/h1-8,13-15H,9-12H2,(H,25,28).
What are the key properties of N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 518.09 g/mol, XLogP of 5.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 25188507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).