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

C21H22ClFN6O3S2 — CID 17304350

About 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 17304350) has the molecular formula C21H22ClFN6O3S2 and a molecular weight of 525.03 g/mol. Its IUPAC name is 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
• PubChem CID: 17304350
• Molecular Formula: C21H22ClFN6O3S2
• Molecular Weight: 525.03 g/mol
• Exact Mass: 524.09
• IUPAC Name: 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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(COc2ccc(F)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1
• InChI: InChI=1S/C21H22ClFN6O3S2/c1-5-8-29-16(10-32-13-6-7-15(23)14(22)9-13)26-27-21(29)33-11-17(30)25-20-24-12(2)18(34-20)19(31)28(3)4/h5-7,9H,1,8,10-11H2,2-4H3,(H,24,25,30)
• InChIKey: CRLOLGOBUDVGLQ-UHFFFAOYSA-N
• XLogP: 4.03
• 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	525.03
LogP ≤ 5	4.03
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-[(3-chloro-4-fluorophenoxy)methyl]-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-[(3-chloro-4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 17304350) is 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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-[(3-chloro-4-fluorophenoxy)methyl]-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-[(3-chloro-4-fluorophenoxy)methyl]-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(COc2ccc(F)c(Cl)c2)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1.

What is the InChIKey of 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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 CRLOLGOBUDVGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O3S2/c1-5-8-29-16(10-32-13-6-7-15(23)14(22)9-13)26-27-21(29)33-11-17(30)25-20-24-12(2)18(34-20)19(31)28(3)4/h5-7,9H,1,8,10-11H2,2-4H3,(H,24,25,30).

What are the key properties of 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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-[(3-chloro-4-fluorophenoxy)methyl]-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 525.03 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[5-[(3-chloro-4-fluorophenoxy)methyl]-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 17304350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).