N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

C19H21N3O4S3 — CID 3241548

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1
InChIInChI=1S/C19H21N3O4S3/c1-2-26-14-7-8-15-16(11-14)28-19(20-15)21-18(23)13-5-3-9-22(12-13)29(24,25)17-6-4-10-27-17/h4,6-8,10-11,13H,2-3,5,9,12H2,1H3,(H,20,21,23)
InChIKeyGLPDOQVKPDWMTJ-UHFFFAOYSA-N
MW451.60 g/mol
LogP3.80
Rot. Bonds6

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide

N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (PubChem CID 3241548) has the molecular formula C19H21N3O4S3 and a molecular weight of 451.60 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
PubChem CID3241548
Molecular FormulaC19H21N3O4S3
Molecular Weight451.60 g/mol
Exact Mass451.07
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
SMILESCCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1
InChIInChI=1S/C19H21N3O4S3/c1-2-26-14-7-8-15-16(11-14)28-19(20-15)21-18(23)13-5-3-9-22(12-13)29(24,25)17-6-4-10-27-17/h4,6-8,10-11,13H,2-3,5,9,12H2,1H3,(H,20,21,23)
InChIKeyGLPDOQVKPDWMTJ-UHFFFAOYSA-N
XLogP3.80
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.60
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide (CID 3241548) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is CCOc1ccc2nc(NC(=O)C3CCCN(S(=O)(=O)c4cccs4)C3)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
The InChIKey is GLPDOQVKPDWMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S3/c1-2-26-14-7-8-15-16(11-14)28-19(20-15)21-18(23)13-5-3-9-22(12-13)29(24,25)17-6-4-10-27-17/h4,6-8,10-11,13H,2-3,5,9,12H2,1H3,(H,20,21,23).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide has a molecular weight of 451.60 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-ethoxy-1,3-benzothiazol-2-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 3241548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).