(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone

C19H23F2N3O3S2 — CID 163358025

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
SMILESCS(=O)(=O)c1cccc2sc(N3CCCC(C(=O)N4CCC(F)(F)CC4)C3)nc12
InChIInChI=1S/C19H23F2N3O3S2/c1-29(26,27)15-6-2-5-14-16(15)22-18(28-14)24-9-3-4-13(12-24)17(25)23-10-7-19(20,21)8-11-23/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyRYRNPWHGCQYUKI-UHFFFAOYSA-N
MW443.54 g/mol
LogP3.17
Rot. Bonds3

About (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone (PubChem CID 163358025) has the molecular formula C19H23F2N3O3S2 and a molecular weight of 443.54 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
PubChem CID163358025
Molecular FormulaC19H23F2N3O3S2
Molecular Weight443.54 g/mol
Exact Mass443.11
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
SMILESCS(=O)(=O)c1cccc2sc(N3CCCC(C(=O)N4CCC(F)(F)CC4)C3)nc12
InChIInChI=1S/C19H23F2N3O3S2/c1-29(26,27)15-6-2-5-14-16(15)22-18(28-14)24-9-3-4-13(12-24)17(25)23-10-7-19(20,21)8-11-23/h2,5-6,13H,3-4,7-12H2,1H3
InChIKeyRYRNPWHGCQYUKI-UHFFFAOYSA-N
XLogP3.17
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
CID 165433200
N-tert-butyl-1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 165435183
1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-ol
CID 154883454
[1-(benzenesulfonyl)piperidin-3-yl]-[4-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16829054
[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354836
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]methanone
CID 163354584
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541
[1-(4-fluoro-1,3-benzothiazol-2-yl)piperidin-3-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 90610538
(4,4-difluoropiperidin-1-yl)-(1-quinoxalin-2-ylpiperidin-3-yl)methanone
CID 163354765
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
[1-(6-methyl-1,3-benzothiazol-2-yl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 90611653
1-(4-ethyl-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172900683

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone (CID 163358025) is (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone is CS(=O)(=O)c1cccc2sc(N3CCCC(C(=O)N4CCC(F)(F)CC4)C3)nc12.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?
The InChIKey is RYRNPWHGCQYUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N3O3S2/c1-29(26,27)15-6-2-5-14-16(15)22-18(28-14)24-9-3-4-13(12-24)17(25)23-10-7-19(20,21)8-11-23/h2,5-6,13H,3-4,7-12H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone has a molecular weight of 443.54 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone is sourced from PubChem (CID 163358025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).