(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone

C18H21F2N3OS — CID 165433200

IUPAC(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
SMILESCc1cccc2sc(N3CCC(C(=O)N4CCC(F)(F)CC4)C3)nc12
InChIInChI=1S/C18H21F2N3OS/c1-12-3-2-4-14-15(12)21-17(25-14)23-8-5-13(11-23)16(24)22-9-6-18(19,20)7-10-22/h2-4,13H,5-11H2,1H3
InChIKeyJPHAGZHLZRYNOS-UHFFFAOYSA-N
MW365.45 g/mol
LogP3.69
Rot. Bonds2

About (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone

(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone (PubChem CID 165433200) has the molecular formula C18H21F2N3OS and a molecular weight of 365.45 g/mol. Its IUPAC name is (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
PubChem CID165433200
Molecular FormulaC18H21F2N3OS
Molecular Weight365.45 g/mol
Exact Mass365.14
IUPAC Name(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone
SMILESCc1cccc2sc(N3CCC(C(=O)N4CCC(F)(F)CC4)C3)nc12
InChIInChI=1S/C18H21F2N3OS/c1-12-3-2-4-14-15(12)21-17(25-14)23-8-5-13(11-23)16(24)22-9-6-18(19,20)7-10-22/h2-4,13H,5-11H2,1H3
InChIKeyJPHAGZHLZRYNOS-UHFFFAOYSA-N
XLogP3.69
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,4-difluoropiperidin-1-yl)-[1-(4-methylsulfonyl-1,3-benzothiazol-2-yl)piperidin-3-yl]methanone
CID 163358025
[1-(4-methyl-1,3-benzothiazol-2-yl)azetidin-3-yl]-morpholin-4-ylmethanone
CID 163354169
[1-(4-ethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 166603541
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609574
(4,4-difluoropiperidin-1-yl)-[1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]methanone
CID 165431783
(4,4-difluoropiperidin-1-yl)-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]methanone
CID 163354584
[1-(1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-thiomorpholin-4-ylmethanone
CID 165435526
1-[1-(4-fluoro-1,3-benzothiazol-2-yl)azetidine-3-carbonyl]piperidine-4-carboxamide
CID 90604387
[1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 165435628
[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]-(1-thiophen-2-ylsulfonylpiperidin-4-yl)methanone
CID 16803642
[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-(4,4-difluoropiperidin-1-yl)methanone
CID 165435396

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone?
The IUPAC name of (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone (CID 165433200) is (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone?
The canonical SMILES for (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone is Cc1cccc2sc(N3CCC(C(=O)N4CCC(F)(F)CC4)C3)nc12.
What is the InChIKey of (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone?
The InChIKey is JPHAGZHLZRYNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F2N3OS/c1-12-3-2-4-14-15(12)21-17(25-14)23-8-5-13(11-23)16(24)22-9-6-18(19,20)7-10-22/h2-4,13H,5-11H2,1H3.
What are the key properties of (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone?
(4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone has a molecular weight of 365.45 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoropiperidin-1-yl)-[1-(4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 165433200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).