N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

C25H30N6O5S2 — CID 124554658

About N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide

N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (PubChem CID 124554658) has the molecular formula C25H30N6O5S2 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
• PubChem CID: 124554658
• Molecular Formula: C25H30N6O5S2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.17
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](CCSC)NC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C25H30N6O5S2/c1-5-30-23(21(12-13-37-4)27-24(33)17-6-9-19(36-3)10-7-17)28-29-25(30)38-15-22(32)26-20-11-8-18(31(34)35)14-16(20)2/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,26,32)(H,27,33)/t21-/m0/s1
• InChIKey: BOOYBJSKSRFJJG-NRFANRHFSA-N
• XLogP: 4.48
• TPSA: 141.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide (CID 124554658) is N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide.

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

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is CCn1c(SCC(=O)Nc2ccc([N+](=O)[O-])cc2C)nnc1[C@H](CCSC)NC(=O)c1ccc(OC)cc1.

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

The InChIKey is BOOYBJSKSRFJJG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H30N6O5S2/c1-5-30-23(21(12-13-37-4)27-24(33)17-6-9-19(36-3)10-7-17)28-29-25(30)38-15-22(32)26-20-11-8-18(31(34)35)14-16(20)2/h6-11,14,21H,5,12-13,15H2,1-4H3,(H,26,32)(H,27,33)/t21-/m0/s1.

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

N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide has a molecular weight of 558.69 g/mol, XLogP of 4.48, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylsulfanylpropyl]-4-methoxybenzamide is sourced from PubChem (CID 124554658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).