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

C23H21N3O3S3 — CID 16830520

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H21N3O3S3/c27-22(16-11-13-26(14-12-16)32(28,29)21-6-3-15-30-21)24-18-9-7-17(8-10-18)23-25-19-4-1-2-5-20(19)31-23/h1-10,15-16H,11-14H2,(H,24,27)
InChIKeyAXEYTFGWEFGVSD-UHFFFAOYSA-N
MW483.64 g/mol
LogP5.06
Rot. Bonds5

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

N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (PubChem CID 16830520) has the molecular formula C23H21N3O3S3 and a molecular weight of 483.64 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
PubChem CID16830520
Molecular FormulaC23H21N3O3S3
Molecular Weight483.64 g/mol
Exact Mass483.07
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C23H21N3O3S3/c27-22(16-11-13-26(14-12-16)32(28,29)21-6-3-15-30-21)24-18-9-7-17(8-10-18)23-25-19-4-1-2-5-20(19)31-23/h1-10,15-16H,11-14H2,(H,24,27)
InChIKeyAXEYTFGWEFGVSD-UHFFFAOYSA-N
XLogP5.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide (CID 16830520) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)C1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
The InChIKey is AXEYTFGWEFGVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S3/c27-22(16-11-13-26(14-12-16)32(28,29)21-6-3-15-30-21)24-18-9-7-17(8-10-18)23-25-19-4-1-2-5-20(19)31-23/h1-10,15-16H,11-14H2,(H,24,27).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 16830520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).