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

C24H28IN5O2S — CID 126142807

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

N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (PubChem CID 126142807) has the molecular formula C24H28IN5O2S and a molecular weight of 577.49 g/mol. Its IUPAC name is N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• PubChem CID: 126142807
• Molecular Formula: C24H28IN5O2S
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.10
• IUPAC Name: N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
• SMILES: Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3C(C)C)n2C)c1
• InChI: InChI=1S/C24H28IN5O2S/c1-14(2)19-12-18(25)9-10-20(19)27-21(31)13-33-24-29-28-22(30(24)5)16(4)26-23(32)17-8-6-7-15(3)11-17/h6-12,14,16H,13H2,1-5H3,(H,26,32)(H,27,31)/t16-/m0/s1
• InChIKey: RPBMRPYSZRARBL-INIZCTEOSA-N
• XLogP: 5.07
• TPSA: 88.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	5.07
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-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide?

The IUPAC name of N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide (CID 126142807) is N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide.

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

The canonical SMILES for N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is Cc1cccc(C(=O)N[C@@H](C)c2nnc(SCC(=O)Nc3ccc(I)cc3C(C)C)n2C)c1.

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

The InChIKey is RPBMRPYSZRARBL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H28IN5O2S/c1-14(2)19-12-18(25)9-10-20(19)27-21(31)13-33-24-29-28-22(30(24)5)16(4)26-23(32)17-8-6-7-15(3)11-17/h6-12,14,16H,13H2,1-5H3,(H,26,32)(H,27,31)/t16-/m0/s1.

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

N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide has a molecular weight of 577.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[5-[2-(4-iodo-2-propan-2-ylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide is sourced from PubChem (CID 126142807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).