N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C26H33N5O3S — CID 25382573

About N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 25382573) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 25382573
• Molecular Formula: C26H33N5O3S
• Molecular Weight: 495.65 g/mol
• Exact Mass: 495.23
• IUPAC Name: N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCCO2)cc1
• InChI: InChI=1S/C26H33N5O3S/c1-4-30(5-2)21-12-10-20(11-13-21)27-24(32)18-35-26-29-28-25(19-8-14-22(33-3)15-9-19)31(26)17-23-7-6-16-34-23/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,32)/t23-/m1/s1
• InChIKey: KDLADVBMKZCIBL-HSZRJFAPSA-N
• XLogP: 4.71
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.65
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 25382573) is N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCN(CC)c1ccc(NC(=O)CSc2nnc(-c3ccc(OC)cc3)n2C[C@H]2CCCO2)cc1.

What is the InChIKey of N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is KDLADVBMKZCIBL-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-4-30(5-2)21-12-10-20(11-13-21)27-24(32)18-35-26-29-28-25(19-8-14-22(33-3)15-9-19)31(26)17-23-7-6-16-34-23/h8-15,23H,4-7,16-18H2,1-3H3,(H,27,32)/t23-/m1/s1.

What are the key properties of N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 495.65 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(diethylamino)phenyl]-2-[[5-(4-methoxyphenyl)-4-[[(2R)-oxolan-2-yl]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 25382573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).