3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide

C22H23N5O3S — CID 86903174

About 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide (PubChem CID 86903174) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide
• PubChem CID: 86903174
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide
• SMILES: Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCCc1n[nH]c(=S)n1C
• InChI: InChI=1S/C22H23N5O3S/c1-13-18(14(2)30-26-13)12-29-19-11-16-7-5-4-6-15(16)10-17(19)21(28)23-9-8-20-24-25-22(31)27(20)3/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,28)(H,25,31)
• InChIKey: BAFOTLUWWJINJB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide?

The IUPAC name of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide (CID 86903174) is 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide.

What is the SMILES notation for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide?

The canonical SMILES for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide is Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)NCCc1n[nH]c(=S)n1C.

What is the InChIKey of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide?

The InChIKey is BAFOTLUWWJINJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-18(14(2)30-26-13)12-29-19-11-16-7-5-4-6-15(16)10-17(19)21(28)23-9-8-20-24-25-22(31)27(20)3/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,28)(H,25,31).

What are the key properties of 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide?

3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide has a molecular weight of 437.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)ethyl]naphthalene-2-carboxamide is sourced from PubChem (CID 86903174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).