N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C23H20ClN5O5S — CID 46330684

About N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330684) has the molecular formula C23H20ClN5O5S and a molecular weight of 513.96 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330684
• Molecular Formula: C23H20ClN5O5S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.09
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)s1
• InChI: InChI=1S/C23H20ClN5O5S/c24-14-2-1-3-15(10-14)25-19(30)13-6-8-29(9-7-13)23(32)22-28-27-21(35-22)20(31)26-16-4-5-17-18(11-16)34-12-33-17/h1-5,10-11,13H,6-9,12H2,(H,25,30)(H,26,31)
• InChIKey: CERNQTRCUYYQLG-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330684) is N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC(C(=O)Nc3cccc(Cl)c3)CC2)s1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is CERNQTRCUYYQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5O5S/c24-14-2-1-3-15(10-14)25-19(30)13-6-8-29(9-7-13)23(32)22-28-27-21(35-22)20(31)26-16-4-5-17-18(11-16)34-12-33-17/h1-5,10-11,13H,6-9,12H2,(H,25,30)(H,26,31).

What are the key properties of N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 513.96 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[4-[(3-chlorophenyl)carbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).