2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide

About 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide

2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide (PubChem CID 55391315) has the molecular formula C23H35N5O3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name	2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide
PubChem CID	55391315
Molecular Formula	C23H35N5O3S
Molecular Weight	461.63 g/mol
Exact Mass	461.25
IUPAC Name	2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide
SMILES	COc1ccccc1C(=O)NC(C(=O)NCCCc1nnc(SC)n1CC(C)C)C(C)C
InChI	InChI=1S/C23H35N5O3S/c1-15(2)14-28-19(26-27-23(28)32-6)12-9-13-24-22(30)20(16(3)4)25-21(29)17-10-7-8-11-18(17)31-5/h7-8,10-11,15-16,20H,9,12-14H2,1-6H3,(H,24,30)(H,25,29)
InChIKey	BPLXMYRICJKNHB-UHFFFAOYSA-N
XLogP	3.17
TPSA	98.14 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	12
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide?

The IUPAC name of 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide (CID 55391315) is 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide.

What is the SMILES notation for 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide?

The canonical SMILES for 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide is COc1ccccc1C(=O)NC(C(=O)NCCCc1nnc(SC)n1CC(C)C)C(C)C.

What is the InChIKey of 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide?

The InChIKey is BPLXMYRICJKNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N5O3S/c1-15(2)14-28-19(26-27-23(28)32-6)12-9-13-24-22(30)20(16(3)4)25-21(29)17-10-7-8-11-18(17)31-5/h7-8,10-11,15-16,20H,9,12-14H2,1-6H3,(H,24,30)(H,25,29).

What are the key properties of 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide?

2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide has a molecular weight of 461.63 g/mol, XLogP of 3.17, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[3-methyl-1-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propylamino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55391315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).