N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

C20H21N3O3S2 — CID 56943317

IUPACN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H21N3O3S2/c24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,24)
InChIKeyPSFMSIBWXNQQGW-UHFFFAOYSA-N
MW415.54 g/mol
LogP3.40
Rot. Bonds5

About N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide

N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 56943317) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID56943317
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC NameN-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1
InChIInChI=1S/C20H21N3O3S2/c24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,24)
InChIKeyPSFMSIBWXNQQGW-UHFFFAOYSA-N
XLogP3.40
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

FAAH inhibitor 1
CID 1190414
N-(pyridin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 18109210
1-(ethanesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187404
1-(benzenesulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187406
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(propane-2-sulfonyl)piperidine-4-carboxamide
CID 25188226
2-((4-Aminobenzoyl)amino)-5-(6-methyl-2-benzothiazolyl)benzenesulfonic acid
CID 231116
N-(3-fluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 712469
N-(2,4-difluorophenyl)-1,3-benzothiazole-6-carboxamide
CID 2092996
N-(2-propan-2-ylphenyl)-1,3-benzothiazole-6-carboxamide
CID 2096442
N-[4-(trifluoromethyl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 2738140
N-(2-methyl-1,3-benzothiazol-6-yl)-3-morpholin-4-ylsulfonylbenzamide
CID 4853292
4-sulfamoyl-N-(4-(thiazolo[5,4-b]pyridin-2-yl)phenyl)benzamide
CID 16195647

Frequently Asked Questions

What is the IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide (CID 56943317) is N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is O=C(NCc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1ccc2ncsc2c1.
What is the InChIKey of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is PSFMSIBWXNQQGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c24-20(16-6-9-18-19(12-16)27-14-22-18)21-13-15-4-7-17(8-5-15)28(25,26)23-10-2-1-3-11-23/h4-9,12,14H,1-3,10-11,13H2,(H,21,24).
What are the key properties of N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide?
N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-piperidin-1-ylsulfonylphenyl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 56943317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).