2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

C27H30N6O2S2 — CID 4040669

About 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 4040669) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• PubChem CID: 4040669
• Molecular Formula: C27H30N6O2S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.19
• IUPAC Name: 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
• SMILES: O=C(NCCCN1CCOCC1)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1
• InChI: InChI=1S/C27H30N6O2S2/c34-26(28-12-7-13-32-14-16-35-17-15-32)23-19-36-25(29-23)20-37-27-31-30-24(18-21-8-3-1-4-9-21)33(27)22-10-5-2-6-11-22/h1-6,8-11,19H,7,12-18,20H2,(H,28,34)
• InChIKey: BQISGZIMPZAADG-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide (CID 4040669) is 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is O=C(NCCCN1CCOCC1)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2)n1.

What is the InChIKey of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

The InChIKey is BQISGZIMPZAADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c34-26(28-12-7-13-32-14-16-35-17-15-32)23-19-36-25(29-23)20-37-27-31-30-24(18-21-8-3-1-4-9-21)33(27)22-10-5-2-6-11-22/h1-6,8-11,19H,7,12-18,20H2,(H,28,34).

What are the key properties of 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide?

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 534.71 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4040669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).