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

C21H23F2N5OS2 — CID 55836058

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

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (PubChem CID 55836058) has the molecular formula C21H23F2N5OS2 and a molecular weight of 463.58 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• PubChem CID: 55836058
• Molecular Formula: C21H23F2N5OS2
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.13
• IUPAC Name: N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide
• SMILES: O=C(CCn1c(-c2cccs2)n[nH]c1=S)NC1CCN(Cc2ccc(F)c(F)c2)CC1
• InChI: InChI=1S/C21H23F2N5OS2/c22-16-4-3-14(12-17(16)23)13-27-8-5-15(6-9-27)24-19(29)7-10-28-20(25-26-21(28)30)18-2-1-11-31-18/h1-4,11-12,15H,5-10,13H2,(H,24,29)(H,26,30)
• InChIKey: ONNMARIUZKSTQZ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 65.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide (CID 55836058) is N-[1-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is O=C(CCn1c(-c2cccs2)n[nH]c1=S)NC1CCN(Cc2ccc(F)c(F)c2)CC1.

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

The InChIKey is ONNMARIUZKSTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5OS2/c22-16-4-3-14(12-17(16)23)13-27-8-5-15(6-9-27)24-19(29)7-10-28-20(25-26-21(28)30)18-2-1-11-31-18/h1-4,11-12,15H,5-10,13H2,(H,24,29)(H,26,30).

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

N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide has a molecular weight of 463.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-(5-sulfanylidene-3-thiophen-2-yl-1H-1,2,4-triazol-4-yl)propanamide is sourced from PubChem (CID 55836058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).