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

C25H25N5O2S — CID 1315977

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

N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 1315977) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 1315977
• Molecular Formula: C25H25N5O2S
• Molecular Weight: 459.58 g/mol
• Exact Mass: 459.17
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H25N5O2S/c1-3-30-23(17(2)26-24(32)19-11-5-4-6-12-19)28-29-25(30)33-16-22(31)27-21-15-9-13-18-10-7-8-14-20(18)21/h4-15,17H,3,16H2,1-2H3,(H,26,32)(H,27,31)/t17-/m1/s1
• InChIKey: JHBLAXIVDVWWKX-QGZVFWFLSA-N
• XLogP: 4.67
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.58
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 1315977) is N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

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

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2cccc3ccccc23)nnc1[C@@H](C)NC(=O)c1ccccc1.

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

The InChIKey is JHBLAXIVDVWWKX-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-3-30-23(17(2)26-24(32)19-11-5-4-6-12-19)28-29-25(30)33-16-22(31)27-21-15-9-13-18-10-7-8-14-20(18)21/h4-15,17H,3,16H2,1-2H3,(H,26,32)(H,27,31)/t17-/m1/s1.

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

N-[(1R)-1-[4-ethyl-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 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 1315977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).