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

C19H25FN4OS2 — CID 100586770

IUPAC1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccccc3F)CC2)s1
InChIInChI=1S/C19H25FN4OS2/c1-13(2)12-26-19-23-22-18(27-19)21-17(25)14-7-9-24(10-8-14)11-15-5-3-4-6-16(15)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,25)
InChIKeyOAZWALQZMQSPOH-UHFFFAOYSA-N
MW408.57 g/mol
LogP4.28
Rot. Bonds7

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

1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 100586770) has the molecular formula C19H25FN4OS2 and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID100586770
Molecular FormulaC19H25FN4OS2
Molecular Weight408.57 g/mol
Exact Mass408.15
IUPAC Name1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccccc3F)CC2)s1
InChIInChI=1S/C19H25FN4OS2/c1-13(2)12-26-19-23-22-18(27-19)21-17(25)14-7-9-24(10-8-14)11-15-5-3-4-6-16(15)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,25)
InChIKeyOAZWALQZMQSPOH-UHFFFAOYSA-N
XLogP4.28
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100707741
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
1-[(2-fluorophenyl)methyl]-N-(2-phenylpropyl)piperidine-4-carboxamide
CID 133234574
N-(5-butan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-1-(2-fluorophenyl)piperidine-4-carboxamide
CID 17152848
1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100729276
N-(2,4-dimethylphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45008142
1-(2-fluorobenzoyl)-N-[5-(2-methoxyethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 17019090
1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100712323
1-[(2-fluorophenyl)methyl]-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 45016319
N-(5-chloro-2-methoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 45007817

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 100586770) is 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CC(C)CSc1nnc(NC(=O)C2CCN(Cc3ccccc3F)CC2)s1.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is OAZWALQZMQSPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4OS2/c1-13(2)12-26-19-23-22-18(27-19)21-17(25)14-7-9-24(10-8-14)11-15-5-3-4-6-16(15)20/h3-6,13-14H,7-12H2,1-2H3,(H,21,22,25).
What are the key properties of 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 100586770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).