4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

C29H31N5O3S — CID 4040707

About 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide

4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 4040707) has the molecular formula C29H31N5O3S and a molecular weight of 529.67 g/mol. Its IUPAC name is 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 4040707
• Molecular Formula: C29H31N5O3S
• Molecular Weight: 529.67 g/mol
• Exact Mass: 529.21
• IUPAC Name: 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C29H31N5O3S/c1-5-17-34-27(26(19(2)3)31-28(36)21-13-15-22(37-4)16-14-21)32-33-29(34)38-18-25(35)30-24-12-8-10-20-9-6-7-11-23(20)24/h5-16,19,26H,1,17-18H2,2-4H3,(H,30,35)(H,31,36)
• InChIKey: HWMQYYLYGHXOOO-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 98.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.67
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 4040707) is 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1C(NC(=O)c1ccc(OC)cc1)C(C)C.

What is the InChIKey of 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is HWMQYYLYGHXOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O3S/c1-5-17-34-27(26(19(2)3)31-28(36)21-13-15-22(37-4)16-14-21)32-33-29(34)38-18-25(35)30-24-12-8-10-20-9-6-7-11-23(20)24/h5-16,19,26H,1,17-18H2,2-4H3,(H,30,35)(H,31,36).

What are the key properties of 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 529.67 g/mol, XLogP of 5.48, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[2-methyl-1-[5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 4040707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).