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

C25H24ClN5O5S — CID 46330947

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

N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46330947) has the molecular formula C25H24ClN5O5S and a molecular weight of 542.02 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 46330947
• Molecular Formula: C25H24ClN5O5S
• Molecular Weight: 542.02 g/mol
• Exact Mass: 541.12
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1)NCc1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClN5O5S/c26-17-3-1-16(2-4-17)13-27-21(32)11-15-7-9-31(10-8-15)25(34)24-30-29-23(37-24)22(33)28-18-5-6-19-20(12-18)36-14-35-19/h1-6,12,15H,7-11,13-14H2,(H,27,32)(H,28,33)
• InChIKey: DVKNBEKGRRLYKF-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 122.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.02
LogP ≤ 5	3.73
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-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 46330947) is N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is O=C(CC1CCN(C(=O)c2nnc(C(=O)Nc3ccc4c(c3)OCO4)s2)CC1)NCc1ccc(Cl)cc1.

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

The InChIKey is DVKNBEKGRRLYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O5S/c26-17-3-1-16(2-4-17)13-27-21(32)11-15-7-9-31(10-8-15)25(34)24-30-29-23(37-24)22(33)28-18-5-6-19-20(12-18)36-14-35-19/h1-6,12,15H,7-11,13-14H2,(H,27,32)(H,28,33).

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

N-(1,3-benzodioxol-5-yl)-5-[4-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 542.02 g/mol, XLogP of 3.73, 7 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-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46330947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).