1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide

C21H29FN4OS — CID 5131032

IUPAC1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1
InChIInChI=1S/C21H29FN4OS/c1-2-3-4-5-12-23-20(27)17-7-6-13-26(15-17)21-24-19(25-28-21)14-16-8-10-18(22)11-9-16/h8-11,17H,2-7,12-15H2,1H3,(H,23,27)
InChIKeyBDKLFLABASOYIV-UHFFFAOYSA-N
MW404.56 g/mol
LogP4.18
Rot. Bonds9

About 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide

1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide (PubChem CID 5131032) has the molecular formula C21H29FN4OS and a molecular weight of 404.56 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide
PubChem CID5131032
Molecular FormulaC21H29FN4OS
Molecular Weight404.56 g/mol
Exact Mass404.20
IUPAC Name1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide
SMILESCCCCCCNC(=O)C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1
InChIInChI=1S/C21H29FN4OS/c1-2-3-4-5-12-23-20(27)17-7-6-13-26(15-17)21-24-19(25-28-21)14-16-8-10-18(22)11-9-16/h8-11,17H,2-7,12-15H2,1H3,(H,23,27)
InChIKeyBDKLFLABASOYIV-UHFFFAOYSA-N
XLogP4.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-pentylpiperidine-3-carboxamide
CID 7499362
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 4638004
(3S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7283455
(3R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(2-methylpropyl)piperidine-3-carboxamide
CID 7283452
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-propylpiperidine-3-carboxamide
CID 4552243
N-cyclopropyl-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 3542472
(3R)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288052
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288049
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N,N-dipropylpiperidine-3-carboxamide
CID 42775904
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-butylpiperidine-4-carboxamide
CID 3963425
(3R)-1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-hexylpiperidine-3-carboxamide
CID 93070695
(3R)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-[(2S)-3-methylbutan-2-yl]piperidine-3-carboxamide
CID 7397492

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide?
The IUPAC name of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide (CID 5131032) is 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide is CCCCCCNC(=O)C1CCCN(c2nc(Cc3ccc(F)cc3)ns2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide?
The InChIKey is BDKLFLABASOYIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4OS/c1-2-3-4-5-12-23-20(27)17-7-6-13-26(15-17)21-24-19(25-28-21)14-16-8-10-18(22)11-9-16/h8-11,17H,2-7,12-15H2,1H3,(H,23,27).
What are the key properties of 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide?
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide has a molecular weight of 404.56 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-hexylpiperidine-3-carboxamide is sourced from PubChem (CID 5131032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).