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

C18H23BrN4OS2 — CID 100712323

IUPAC1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)s1
InChIInChI=1S/C18H23BrN4OS2/c1-2-11-25-18-22-21-17(26-18)20-16(24)14-7-9-23(10-8-14)12-13-3-5-15(19)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,20,21,24)
InChIKeyXGSCWZDYHRSQGK-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.65
Rot. Bonds7

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

1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 100712323) has the molecular formula C18H23BrN4OS2 and a molecular weight of 455.45 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID100712323
Molecular FormulaC18H23BrN4OS2
Molecular Weight455.45 g/mol
Exact Mass454.05
IUPAC Name1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)s1
InChIInChI=1S/C18H23BrN4OS2/c1-2-11-25-18-22-21-17(26-18)20-16(24)14-7-9-23(10-8-14)12-13-3-5-15(19)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,20,21,24)
InChIKeyXGSCWZDYHRSQGK-UHFFFAOYSA-N
XLogP4.65
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.65
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-[(2,6-dichlorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100729276
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689643
1-[(4-chloro-2-fluorophenyl)methyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 100689609
1-[(3-chlorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100707741
1-(4-chlorophenyl)sulfonyl-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 133189618
N-[5-(2-piperidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]cyclohexanecarboxamide
CID 43816194
1-[(2-fluorophenyl)methyl]-N-[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 100586770
1-[(4-bromophenyl)methyl]-N-(3-methylphenyl)piperidine-4-carboxamide
CID 43919037
2-(4-bromophenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1245551
1-[(4-bromophenyl)methyl]piperidine-4-carboxamide
CID 783332
1-[(4-bromophenyl)methyl]-N-(2,5-dimethylphenyl)piperidine-4-carboxamide
CID 43919152
1-methylsulfonyl-N-[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 121029119

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 100712323) is 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is CCCSc1nnc(NC(=O)C2CCN(Cc3ccc(Br)cc3)CC2)s1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is XGSCWZDYHRSQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN4OS2/c1-2-11-25-18-22-21-17(26-18)20-16(24)14-7-9-23(10-8-14)12-13-3-5-15(19)6-4-13/h3-6,14H,2,7-12H2,1H3,(H,20,21,24).
What are the key properties of 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 455.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-N-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 100712323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).