[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone

C23H22F2N2O4S2 — CID 160995455

IUPAC[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC=C(F)F)CC1
InChIInChI=1S/C23H22F2N2O4S2/c24-20(25)8-9-23(29)10-12-27(13-11-23)22(28)17-6-4-16(5-7-17)14-33(30,31)19-3-1-2-18-21(19)26-15-32-18/h1-8,15,29H,9-14H2
InChIKeyDXIJUVANUBZAFV-UHFFFAOYSA-N
MW492.57 g/mol
LogP4.41
Rot. Bonds6

About [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone

[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone (PubChem CID 160995455) has the molecular formula C23H22F2N2O4S2 and a molecular weight of 492.57 g/mol. Its IUPAC name is [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
PubChem CID160995455
Molecular FormulaC23H22F2N2O4S2
Molecular Weight492.57 g/mol
Exact Mass492.10
IUPAC Name[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone
SMILESO=C(c1ccc(CS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC=C(F)F)CC1
InChIInChI=1S/C23H22F2N2O4S2/c24-20(25)8-9-23(29)10-12-27(13-11-23)22(28)17-6-4-16(5-7-17)14-33(30,31)19-3-1-2-18-21(19)26-15-32-18/h1-8,15,29H,9-14H2
InChIKeyDXIJUVANUBZAFV-UHFFFAOYSA-N
XLogP4.41
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-hydroxy-4-(1,2-thiazol-5-yl)piperidin-1-yl]methanone
CID 158738264
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-(4-butyl-4-hydroxypiperidin-1-yl)methanone
CID 158072527
(4-benzyl-4-hydroxypiperidin-1-yl)-[4-[(3-fluoroquinolin-8-yl)sulfonylmethyl]phenyl]methanone
CID 147462527
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 159099032
[4-[(2-aminoquinoxalin-5-yl)sulfonylmethyl]phenyl]-[4-hydroxy-4-(4,4,4-trifluorobutyl)piperidin-1-yl]methanone
CID 146752048
N-[4-[4-fluoro-4-[(1-methylcyclopropyl)methyl]piperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 178004067
8-[[4-[4-hydroxy-4-(2-methylpropyl)piperidine-1-carbonyl]phenyl]methylsulfonyl]-1H-quinoxalin-2-one
CID 159994123
[4-hydroxy-4-[(3-methyl-1,2-thiazol-4-yl)methyl]piperidin-1-yl]-[4-(quinoxalin-5-ylsulfonylmethyl)phenyl]methanone
CID 147641708
[4-(6-fluoro-2-methyl-3-pyridinyl)-4-hydroxypiperidin-1-yl]-[4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 152901793
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-(1-amino-3-methyliminoprop-1-en-2-yl)-4-hydroxypiperidine-1-carbonyl]phenyl]-1,3-benzothiazole-4-sulfonamide
CID 144699523
[4-(1,3-benzothiazol-4-yloxyamino)phenyl]-[4-hydroxy-4-(3,3,3-trifluoro-2-methylpropyl)piperidin-1-yl]methanone
CID 144699641

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone (CID 160995455) is [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone is O=C(c1ccc(CS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(CC=C(F)F)CC1.
What is the InChIKey of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone?
The InChIKey is DXIJUVANUBZAFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N2O4S2/c24-20(25)8-9-23(29)10-12-27(13-11-23)22(28)17-6-4-16(5-7-17)14-33(30,31)19-3-1-2-18-21(19)26-15-32-18/h1-8,15,29H,9-14H2.
What are the key properties of [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone?
[4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone has a molecular weight of 492.57 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzothiazol-4-ylsulfonylmethyl)phenyl]-[4-(3,3-difluoroprop-2-enyl)-4-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 160995455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).