N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H30N6O2S — CID 55392863

About N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 55392863) has the molecular formula C20H30N6O2S and a molecular weight of 418.57 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 55392863
• Molecular Formula: C20H30N6O2S
• Molecular Weight: 418.57 g/mol
• Exact Mass: 418.22
• IUPAC Name: N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: CC(C)Cn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1N1CCOCC1
• InChI: InChI=1S/C20H30N6O2S/c1-15(2)13-26-19(25-9-11-28-12-10-25)22-23-20(26)29-14-18(27)21-16-5-7-17(8-6-16)24(3)4/h5-8,15H,9-14H2,1-4H3,(H,21,27)
• InChIKey: DSVTZGVMFVSTDT-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 75.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.57
LogP ≤ 5	2.57
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-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 55392863) is N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(C)Cn1c(SCC(=O)Nc2ccc(N(C)C)cc2)nnc1N1CCOCC1.

What is the InChIKey of N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is DSVTZGVMFVSTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2S/c1-15(2)13-26-19(25-9-11-28-12-10-25)22-23-20(26)29-14-18(27)21-16-5-7-17(8-6-16)24(3)4/h5-8,15H,9-14H2,1-4H3,(H,21,27).

What are the key properties of N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 418.57 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(dimethylamino)phenyl]-2-[[4-(2-methylpropyl)-5-morpholin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 55392863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).