2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C22H25BrN6O3S2 — CID 19638070

About 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 19638070) has the molecular formula C22H25BrN6O3S2 and a molecular weight of 565.52 g/mol. Its IUPAC name is 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 19638070
• Molecular Formula: C22H25BrN6O3S2
• Molecular Weight: 565.52 g/mol
• Exact Mass: 564.06
• IUPAC Name: 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
• SMILES: C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1C(C)Oc1ccc(Br)cc1
• InChI: InChI=1S/C22H25BrN6O3S2/c1-6-11-29-19(14(3)32-16-9-7-15(23)8-10-16)26-27-22(29)33-12-17(30)25-21-24-13(2)18(34-21)20(31)28(4)5/h6-10,14H,1,11-12H2,2-5H3,(H,24,25,30)
• InChIKey: JGXMZJNJNSTKGQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 19638070) is 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is C=CCn1c(SCC(=O)Nc2nc(C)c(C(=O)N(C)C)s2)nnc1C(C)Oc1ccc(Br)cc1.

What is the InChIKey of 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?

The InChIKey is JGXMZJNJNSTKGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN6O3S2/c1-6-11-29-19(14(3)32-16-9-7-15(23)8-10-16)26-27-22(29)33-12-17(30)25-21-24-13(2)18(34-21)20(31)28(4)5/h6-10,14H,1,11-12H2,2-5H3,(H,24,25,30).

What are the key properties of 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?

2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 565.52 g/mol, XLogP of 4.56, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[1-(4-bromophenoxy)ethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 19638070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).