cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C24H30ClN5O3S2 — CID 3190578

About cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 3190578) has the molecular formula C24H30ClN5O3S2 and a molecular weight of 536.12 g/mol. Its IUPAC name is cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

• Compound Name: cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• PubChem CID: 3190578
• Molecular Formula: C24H30ClN5O3S2
• Molecular Weight: 536.12 g/mol
• Exact Mass: 535.15
• IUPAC Name: cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
• SMILES: COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1
• InChI: InChI=1S/C24H30ClN5O3S2/c1-32-12-6-11-30-21(14-19-15-34-23(27-19)26-18-8-5-7-17(25)13-18)28-29-24(30)35-16-22(31)33-20-9-3-2-4-10-20/h5,7-8,13,15,20H,2-4,6,9-12,14,16H2,1H3,(H,26,27)
• InChIKey: QMLBYQMHNYDPLK-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.12
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The IUPAC name of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 3190578) is cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

What is the SMILES notation for cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The canonical SMILES for cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COCCCn1c(Cc2csc(Nc3cccc(Cl)c3)n2)nnc1SCC(=O)OC1CCCCC1.

What is the InChIKey of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

The InChIKey is QMLBYQMHNYDPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O3S2/c1-32-12-6-11-30-21(14-19-15-34-23(27-19)26-18-8-5-7-17(25)13-18)28-29-24(30)35-16-22(31)33-20-9-3-2-4-10-20/h5,7-8,13,15,20H,2-4,6,9-12,14,16H2,1H3,(H,26,27).

What are the key properties of cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?

cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 536.12 g/mol, XLogP of 5.73, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl 2-[[5-[[2-(3-chloroanilino)-1,3-thiazol-4-yl]methyl]-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 3190578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).