2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

About 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 55434902) has the molecular formula C22H29N5O2S2 and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

Compound Name	2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
PubChem CID	55434902
Molecular Formula	C22H29N5O2S2
Molecular Weight	459.64 g/mol
Exact Mass	459.18
IUPAC Name	2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
SMILES	CSc1nnc(CCCNC(=O)c2ccccc2SCc2cc(C)no2)n1CC(C)C
InChI	InChI=1S/C22H29N5O2S2/c1-15(2)13-27-20(24-25-22(27)30-4)10-7-11-23-21(28)18-8-5-6-9-19(18)31-14-17-12-16(3)26-29-17/h5-6,8-9,12,15H,7,10-11,13-14H2,1-4H3,(H,23,28)
InChIKey	ORABHVZFUSQWMV-UHFFFAOYSA-N
XLogP	4.61
TPSA	85.84 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 55434902) is 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

The canonical SMILES for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CSc1nnc(CCCNC(=O)c2ccccc2SCc2cc(C)no2)n1CC(C)C.

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

The InChIKey is ORABHVZFUSQWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2S2/c1-15(2)13-27-20(24-25-22(27)30-4)10-7-11-23-21(28)18-8-5-6-9-19(18)31-14-17-12-16(3)26-29-17/h5-6,8-9,12,15H,7,10-11,13-14H2,1-4H3,(H,23,28).

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

2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 459.64 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-methyl-1,2-oxazol-5-yl)methylsulfanyl]-N-[3-[4-(2-methylpropyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 55434902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).