N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

C22H27N5O2S2 — CID 55945323

About N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 55945323) has the molecular formula C22H27N5O2S2 and a molecular weight of 457.63 g/mol. Its IUPAC name is N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

Molecular Properties

• Compound Name: N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 55945323
• Molecular Formula: C22H27N5O2S2
• Molecular Weight: 457.63 g/mol
• Exact Mass: 457.16
• IUPAC Name: N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: COc1cccc(CN2CCC(NC(=O)CCn3c(-c4cccs4)n[nH]c3=S)CC2)c1
• InChI: InChI=1S/C22H27N5O2S2/c1-29-18-5-2-4-16(14-18)15-26-10-7-17(8-11-26)23-20(28)9-12-27-21(24-25-22(27)30)19-6-3-13-31-19/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,28)(H,25,30)
• InChIKey: DWKJOJKARLMYGT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 75.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.63
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The IUPAC name of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 55945323) is N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide.

What is the SMILES notation for N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The canonical SMILES for N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is COc1cccc(CN2CCC(NC(=O)CCn3c(-c4cccs4)n[nH]c3=S)CC2)c1.

What is the InChIKey of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

The InChIKey is DWKJOJKARLMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2S2/c1-29-18-5-2-4-16(14-18)15-26-10-7-17(8-11-26)23-20(28)9-12-27-21(24-25-22(27)30)19-6-3-13-31-19/h2-6,13-14,17H,7-12,15H2,1H3,(H,23,28)(H,25,30).

What are the key properties of N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide?

N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 457.63 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 55945323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).