[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone

C23H21N3O4S3 — CID 158738264

IUPAC[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1
InChIInChI=1S/C23H21N3O4S3/c27-22(26-12-9-23(28,10-13-26)20-8-11-25-32-20)17-6-4-16(5-7-17)14-33(29,30)19-3-1-2-18-21(19)24-15-31-18/h1-8,11,15,28H,9-10,12-14H2
InChIKeyILYQKLFSPSEBKZ-UHFFFAOYSA-N
MW499.64 g/mol
LogP3.85
Rot. Bonds5

About [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone

[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone (PubChem CID 158738264) has the molecular formula C23H21N3O4S3 and a molecular weight of 499.64 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
PubChem CID158738264
Molecular FormulaC23H21N3O4S3
Molecular Weight499.64 g/mol
Exact Mass499.07
IUPAC Name[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1
InChIInChI=1S/C23H21N3O4S3/c27-22(26-12-9-23(28,10-13-26)20-8-11-25-32-20)17-6-4-16(5-7-17)14-33(29,30)19-3-1-2-18-21(19)24-15-31-18/h1-8,11,15,28H,9-10,12-14H2
InChIKeyILYQKLFSPSEBKZ-UHFFFAOYSA-N
XLogP3.85
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.64
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
CID 160995455
[4-(1,3-benzothiazol-4-ylsulfanylamino)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 144699982
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
N-[4-[4-(hydroxymethyl)-4-(1-methyl-2-oxopyrrolidin-3-yl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 90447665
N-[4-[4-(hydroxymethyl)-4-(1H-pyrazol-4-ylmethyl)piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 123178826
N-[4-[4-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
CID 147641708
[4-(2-chlorophenyl)-4-hydroxypiperidin-1-yl]-[4-[(2-methyl-1,3-benzoxazol-4-yl)sulfonylmethyl]phenyl]methanone
CID 149485819
[4-[(6-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]-(4-hydroxy-4-phenylpiperidin-1-yl)methanone
CID 152949798

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone (CID 158738264) is [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is ILYQKLFSPSEBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S3/c27-22(26-12-9-23(28,10-13-26)20-8-11-25-32-20)17-6-4-16(5-7-17)14-33(29,30)19-3-1-2-18-21(19)24-15-31-18/h1-8,11,15,28H,9-10,12-14H2.
What are the key properties of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone?
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 499.64 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 158738264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).