N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide

C25H23N3O3S2 — CID 16644145

IUPACN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H23N3O3S2/c29-24(19-7-6-8-21(17-19)33(30,31)28-15-4-1-5-16-28)26-20-13-11-18(12-14-20)25-27-22-9-2-3-10-23(22)32-25/h2-3,6-14,17H,1,4-5,15-16H2,(H,26,29)
InChIKeySAEIPFNCALILPM-UHFFFAOYSA-N
MW477.61 g/mol
LogP5.39
Rot. Bonds5

About N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 16644145) has the molecular formula C25H23N3O3S2 and a molecular weight of 477.61 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
PubChem CID16644145
Molecular FormulaC25H23N3O3S2
Molecular Weight477.61 g/mol
Exact Mass477.12
IUPAC NameN-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide
SMILESO=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C25H23N3O3S2/c29-24(19-7-6-8-21(17-19)33(30,31)28-15-4-1-5-16-28)26-20-13-11-18(12-14-20)25-27-22-9-2-3-10-23(22)32-25/h2-3,6-14,17H,1,4-5,15-16H2,(H,26,29)
InChIKeySAEIPFNCALILPM-UHFFFAOYSA-N
XLogP5.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 31527069
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940
2-(3-piperidin-1-ylsulfonylphenyl)-1,3-benzothiazole
CID 2130217
3-(2,3-dihydroindol-1-ylsulfonyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 2514088
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-iodobenzamide
CID 2266955
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 23933844
N-[2-(1,3-benzothiazol-2-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4549252
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 27604230

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide (CID 16644145) is N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide is O=C(Nc1ccc(-c2nc3ccccc3s2)cc1)c1cccc(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is SAEIPFNCALILPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3S2/c29-24(19-7-6-8-21(17-19)33(30,31)28-15-4-1-5-16-28)26-20-13-11-18(12-14-20)25-27-22-9-2-3-10-23(22)32-25/h2-3,6-14,17H,1,4-5,15-16H2,(H,26,29).
What are the key properties of N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide?
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 477.61 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 16644145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).