5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

C20H24ClN5O3S — CID 92890851

IUPAC5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C20H24ClN5O3S/c1-2-3-10-22-16(27)13-5-4-11-26(12-13)20(29)19-25-24-18(30-19)17(28)23-15-8-6-14(21)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,22,27)(H,23,28)/t13-/m1/s1
InChIKeyJGQPMTUOSVJBLI-CYBMUJFWSA-N
MW449.96 g/mol
LogP3.21
Rot. Bonds7

About 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92890851) has the molecular formula C20H24ClN5O3S and a molecular weight of 449.96 g/mol. Its IUPAC name is 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID92890851
Molecular FormulaC20H24ClN5O3S
Molecular Weight449.96 g/mol
Exact Mass449.13
IUPAC Name5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1
InChIInChI=1S/C20H24ClN5O3S/c1-2-3-10-22-16(27)13-5-4-11-26(12-13)20(29)19-25-24-18(30-19)17(28)23-15-8-6-14(21)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,22,27)(H,23,28)/t13-/m1/s1
InChIKeyJGQPMTUOSVJBLI-CYBMUJFWSA-N
XLogP3.21
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.96
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-5-[3-(3-ethoxypropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788362
N-(1,3-benzodioxol-5-yl)-5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890917
5-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890497
N-(4-methoxyphenyl)-5-[3-(propylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788287
5-[(3S)-3-(3-methoxypropylcarbamoyl)piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890544
5-[(3R)-3-[3-(diethylamino)propylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890499
N-(4-chlorophenyl)-5-[3-(cyclopentylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50788250
N-(4-chlorophenyl)-5-[(3R)-3-[(2,5-dimethylphenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890813
N-(4-chlorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871566
N-(4-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330760
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
N-(4-methoxyphenyl)-5-[(3R)-3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890785

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide (CID 92890851) is 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is CCCCNC(=O)[C@@H]1CCCN(C(=O)c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)C1.
What is the InChIKey of 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is JGQPMTUOSVJBLI-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H24ClN5O3S/c1-2-3-10-22-16(27)13-5-4-11-26(12-13)20(29)19-25-24-18(30-19)17(28)23-15-8-6-14(21)7-9-15/h6-9,13H,2-5,10-12H2,1H3,(H,22,27)(H,23,28)/t13-/m1/s1.
What are the key properties of 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 449.96 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-3-(butylcarbamoyl)piperidine-1-carbonyl]-N-(4-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92890851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).