N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide

C25H33N5O2S2 — CID 55407565

About N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide (PubChem CID 55407565) has the molecular formula C25H33N5O2S2 and a molecular weight of 499.71 g/mol. Its IUPAC name is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
• PubChem CID: 55407565
• Molecular Formula: C25H33N5O2S2
• Molecular Weight: 499.71 g/mol
• Exact Mass: 499.21
• IUPAC Name: N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide
• SMILES: CSc1nnc(CCCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1CC(C)C
• InChI: InChI=1S/C25H33N5O2S2/c1-18(2)17-30-22(27-28-25(30)33-3)10-7-11-26-23(31)21-16-20(19-8-5-4-6-9-19)24(34-21)29-12-14-32-15-13-29/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,26,31)
• InChIKey: OCSUWYOSMVZVMF-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.71
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

The IUPAC name of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide (CID 55407565) is N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide.

What is the SMILES notation for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

The canonical SMILES for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide is CSc1nnc(CCCNC(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1CC(C)C.

What is the InChIKey of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

The InChIKey is OCSUWYOSMVZVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O2S2/c1-18(2)17-30-22(27-28-25(30)33-3)10-7-11-26-23(31)21-16-20(19-8-5-4-6-9-19)24(34-21)29-12-14-32-15-13-29/h4-6,8-9,16,18H,7,10-15,17H2,1-3H3,(H,26,31).

What are the key properties of N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide?

N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide has a molecular weight of 499.71 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]-5-morpholin-4-yl-4-phenylthiophene-2-carboxamide is sourced from PubChem (CID 55407565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).