N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C24H30N6O5S — CID 92871601

About N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871601) has the molecular formula C24H30N6O5S and a molecular weight of 514.61 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92871601
• Molecular Formula: C24H30N6O5S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.20
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCCN3CCCC3)C2)s1
• InChI: InChI=1S/C24H30N6O5S/c31-20(25-8-4-11-29-9-1-2-10-29)16-5-3-12-30(14-16)24(33)23-28-27-22(36-23)21(32)26-17-6-7-18-19(13-17)35-15-34-18/h6-7,13,16H,1-5,8-12,14-15H2,(H,25,31)(H,26,32)/t16-/m0/s1
• InChIKey: DAJIMAMBBPDEBO-INIZCTEOSA-N
• XLogP: 1.97
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	1.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871601) is N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1ccc2c(c1)OCO2)c1nnc(C(=O)N2CCC[C@H](C(=O)NCCCN3CCCC3)C2)s1.

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

The InChIKey is DAJIMAMBBPDEBO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30N6O5S/c31-20(25-8-4-11-29-9-1-2-10-29)16-5-3-12-30(14-16)24(33)23-28-27-22(36-23)21(32)26-17-6-7-18-19(13-17)35-15-34-18/h6-7,13,16H,1-5,8-12,14-15H2,(H,25,31)(H,26,32)/t16-/m0/s1.

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

N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 514.61 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-5-[(3S)-3-(3-pyrrolidin-1-ylpropylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).