N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide

C24H26N4O4S — CID 4599600

About N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide (PubChem CID 4599600) has the molecular formula C24H26N4O4S and a molecular weight of 466.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
• PubChem CID: 4599600
• Molecular Formula: C24H26N4O4S
• Molecular Weight: 466.56 g/mol
• Exact Mass: 466.17
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide
• SMILES: COc1cccc(Cc2nsc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)c1
• InChI: InChI=1S/C24H26N4O4S/c1-30-19-4-2-3-16(11-19)13-22-26-24(33-27-22)28-9-7-18(8-10-28)23(29)25-14-17-5-6-20-21(12-17)32-15-31-20/h2-6,11-12,18H,7-10,13-15H2,1H3,(H,25,29)
• InChIKey: CAEBEQMFQCVGCM-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide (CID 4599600) is N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide is COc1cccc(Cc2nsc(N3CCC(C(=O)NCc4ccc5c(c4)OCO5)CC3)n2)c1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?

The InChIKey is CAEBEQMFQCVGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O4S/c1-30-19-4-2-3-16(11-19)13-22-26-24(33-27-22)28-9-7-18(8-10-28)23(29)25-14-17-5-6-20-21(12-17)32-15-31-20/h2-6,11-12,18H,7-10,13-15H2,1H3,(H,25,29).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide has a molecular weight of 466.56 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-4-carboxamide is sourced from PubChem (CID 4599600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).