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

C19H25ClN4OS2 — CID 100707741

IUPAC1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C19H25ClN4OS2/c1-13(2)12-26-19-23-22-18(27-19)21-17(25)15-6-8-24(9-7-15)11-14-4-3-5-16(20)10-14/h3-5,10,13,15H,6-9,11-12H2,1-2H3,(H,21,22,25)
InChIKeyOKQFHBMSLPJBAY-UHFFFAOYSA-N
MW425.02 g/mol
LogP4.79
Rot. Bonds7

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

1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (PubChem CID 100707741) has the molecular formula C19H25ClN4OS2 and a molecular weight of 425.02 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
PubChem CID100707741
Molecular FormulaC19H25ClN4OS2
Molecular Weight425.02 g/mol
Exact Mass424.12
IUPAC Name1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
SMILESCC(C)CSc1nnc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)s1
InChIInChI=1S/C19H25ClN4OS2/c1-13(2)12-26-19-23-22-18(27-19)21-17(25)15-6-8-24(9-7-15)11-14-4-3-5-16(20)10-14/h3-5,10,13,15H,6-9,11-12H2,1-2H3,(H,21,22,25)
InChIKeyOKQFHBMSLPJBAY-UHFFFAOYSA-N
XLogP4.79
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.02
LogP ≤ 54.79
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-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100586770
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
1-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100729276
1-[(3-chlorophenyl)methyl]-N-(2,3-dichlorophenyl)piperidine-4-carboxamide
CID 45012297
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
1-[(3-chlorophenyl)methyl]-N-phenylpiperidine-4-carboxamide
CID 18089102
1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100712323
1-[(3-chlorophenyl)methyl]-N-[(1S)-1-phenylethyl]piperidine-4-carboxamide
CID 1343521
1-[(3-chlorophenyl)methyl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 53284862
2-(3-chlorophenoxy)-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 133210191
1-(4-fluorophenyl)sulfonyl-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100654438
1-[(4-chlorophenyl)methylsulfonyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 133251895

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide (CID 100707741) is 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is CC(C)CSc1nnc(NC(=O)C2CCN(Cc3cccc(Cl)c3)CC2)s1.
What is the InChIKey of 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is OKQFHBMSLPJBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN4OS2/c1-13(2)12-26-19-23-22-18(27-19)21-17(25)15-6-8-24(9-7-15)11-14-4-3-5-16(20)10-14/h3-5,10,13,15H,6-9,11-12H2,1-2H3,(H,21,22,25).
What are the key properties of 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide?
1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 425.02 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 100707741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).