3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C25H25N5O2S — CID 126155193

About 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126155193) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 126155193
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1
• InChI: InChI=1S/C25H25N5O2S/c1-16-8-6-11-19(14-16)24(32)26-17(2)23-28-29-25(30(23)3)33-15-22(31)27-21-13-7-10-18-9-4-5-12-20(18)21/h4-14,17H,15H2,1-3H3,(H,26,32)(H,27,31)/t17-/m0/s1
• InChIKey: UIQFARMCVRPRSM-KRWDZBQOSA-N
• XLogP: 4.50
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126155193) is 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3cccc4ccccc34)n2C)c1.

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

The InChIKey is UIQFARMCVRPRSM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-16-8-6-11-19(14-16)24(32)26-17(2)23-28-29-25(30(23)3)33-15-22(31)27-21-13-7-10-18-9-4-5-12-20(18)21/h4-14,17H,15H2,1-3H3,(H,26,32)(H,27,31)/t17-/m0/s1.

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

3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 459.58 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[(1S)-1-[4-methyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126155193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).