N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

C23H26FN3O3S — CID 90609517

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3nc4c(F)cccc4s3)CC2)cc1OC
InChIInChI=1S/C23H26FN3O3S/c1-29-18-7-6-15(14-19(18)30-2)8-11-25-22(28)16-9-12-27(13-10-16)23-26-21-17(24)4-3-5-20(21)31-23/h3-7,14,16H,8-13H2,1-2H3,(H,25,28)
InChIKeyJIXAZMWRHOPHCN-UHFFFAOYSA-N
MW443.54 g/mol
LogP4.03
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (PubChem CID 90609517) has the molecular formula C23H26FN3O3S and a molecular weight of 443.54 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
PubChem CID90609517
Molecular FormulaC23H26FN3O3S
Molecular Weight443.54 g/mol
Exact Mass443.17
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCN(c3nc4c(F)cccc4s3)CC2)cc1OC
InChIInChI=1S/C23H26FN3O3S/c1-29-18-7-6-15(14-19(18)30-2)8-11-25-22(28)16-9-12-27(13-10-16)23-26-21-17(24)4-3-5-20(21)31-23/h3-7,14,16H,8-13H2,1-2H3,(H,25,28)
InChIKeyJIXAZMWRHOPHCN-UHFFFAOYSA-N
XLogP4.03
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
CID 3916924
N-(cyclohexylmethyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609612
(3R)-1-(1,3-benzothiazol-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-3-carboxamide
CID 7436396
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 90611566
N-(4-ethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609531
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-[2-(2-methylimidazol-1-yl)ethyl]piperidine-4-carboxamide
CID 90609443
1-acetyl-N-[2-(3,4-dimethoxyphenyl)ethyl]piperidine-4-carboxamide
CID 6465009
N-(2,6-dimethylphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609574
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 90609512
N-(2-ethoxyphenyl)-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609549
N-cyclopentyl-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 90609496
1-(4-fluoro-1,3-benzothiazol-2-yl)-N-phenylpiperidine-4-carboxamide
CID 90609526

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide (CID 90609517) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is COc1ccc(CCNC(=O)C2CCN(c3nc4c(F)cccc4s3)CC2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is JIXAZMWRHOPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-29-18-7-6-15(14-19(18)30-2)8-11-25-22(28)16-9-12-27(13-10-16)23-26-21-17(24)4-3-5-20(21)31-23/h3-7,14,16H,8-13H2,1-2H3,(H,25,28).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 90609517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).