N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

C25H30IN5O2S — CID 1021133

About N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide

N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (PubChem CID 1021133) has the molecular formula C25H30IN5O2S and a molecular weight of 591.52 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• PubChem CID: 1021133
• Molecular Formula: C25H30IN5O2S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 591.12
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
• SMILES: CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C
• InChI: InChI=1S/C25H30IN5O2S/c1-6-31-23(22(15(2)3)28-24(33)18-9-7-8-16(4)12-18)29-30-25(31)34-14-21(32)27-20-11-10-19(26)13-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,27,32)(H,28,33)/t22-/m0/s1
• InChIKey: TURIGRLZDAAIMQ-QFIPXVFZSA-N
• XLogP: 5.38
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide (CID 1021133) is N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide.

What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is CCn1c(SCC(=O)Nc2ccc(I)cc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C.

What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

The InChIKey is TURIGRLZDAAIMQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H30IN5O2S/c1-6-31-23(22(15(2)3)28-24(33)18-9-7-8-16(4)12-18)29-30-25(31)34-14-21(32)27-20-11-10-19(26)13-17(20)5/h7-13,15,22H,6,14H2,1-5H3,(H,27,32)(H,28,33)/t22-/m0/s1.

What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide?

N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide has a molecular weight of 591.52 g/mol, XLogP of 5.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-(4-iodo-2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide is sourced from PubChem (CID 1021133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).