1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

C18H20ClFN4O2S — CID 171529889

IUPAC1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCC(=O)N1CC(N2CCCC(C(=O)Nc3nc4c(Cl)cc(F)cc4s3)C2)C1
InChIInChI=1S/C18H20ClFN4O2S/c1-10(25)24-8-13(9-24)23-4-2-3-11(7-23)17(26)22-18-21-16-14(19)5-12(20)6-15(16)27-18/h5-6,11,13H,2-4,7-9H2,1H3,(H,21,22,26)
InChIKeyVEFSZKYVMLFKNZ-UHFFFAOYSA-N
MW410.90 g/mol
LogP2.97
Rot. Bonds3

About 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide

1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (PubChem CID 171529889) has the molecular formula C18H20ClFN4O2S and a molecular weight of 410.90 g/mol. Its IUPAC name is 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
PubChem CID171529889
Molecular FormulaC18H20ClFN4O2S
Molecular Weight410.90 g/mol
Exact Mass410.10
IUPAC Name1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
SMILESCC(=O)N1CC(N2CCCC(C(=O)Nc3nc4c(Cl)cc(F)cc4s3)C2)C1
InChIInChI=1S/C18H20ClFN4O2S/c1-10(25)24-8-13(9-24)23-4-2-3-11(7-23)17(26)22-18-21-16-14(19)5-12(20)6-15(16)27-18/h5-6,11,13H,2-4,7-9H2,1H3,(H,21,22,26)
InChIKeyVEFSZKYVMLFKNZ-UHFFFAOYSA-N
XLogP2.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.90
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 172581325
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
CID 171529837
3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 177079734
(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
CID 171529930
tert-butyl 3-[(4-chloro-1,3-benzothiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 172581333
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662247
(2R)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 28662245
(2S)-2-bromo-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)hexanamide
CID 28662731
N-(4-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 42732995

Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The IUPAC name of 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide (CID 171529889) is 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The canonical SMILES for 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is CC(=O)N1CC(N2CCCC(C(=O)Nc3nc4c(Cl)cc(F)cc4s3)C2)C1.
What is the InChIKey of 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
The InChIKey is VEFSZKYVMLFKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN4O2S/c1-10(25)24-8-13(9-24)23-4-2-3-11(7-23)17(26)22-18-21-16-14(19)5-12(20)6-15(16)27-18/h5-6,11,13H,2-4,7-9H2,1H3,(H,21,22,26).
What are the key properties of 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide?
1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide has a molecular weight of 410.90 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylazetidin-3-yl)-N-(4-chloro-6-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 171529889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).