N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

C23H23N5O2S2 — CID 30908604

About N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide

N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 30908604) has the molecular formula C23H23N5O2S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 30908604
• Molecular Formula: C23H23N5O2S2
• Molecular Weight: 465.60 g/mol
• Exact Mass: 465.13
• IUPAC Name: N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)nnc1-c1ccco1
• InChI: InChI=1S/C23H23N5O2S2/c1-5-10-27-21(20-7-6-11-30-20)25-26-23(27)32-14-18-13-31-22(24-18)28(17(4)29)19-9-8-15(2)12-16(19)3/h5-9,11-13H,1,10,14H2,2-4H3
• InChIKey: ZFNYZKHULMPXLU-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 77.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 30908604) is N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccc(C)cc3C)n2)nnc1-c1ccco1.

What is the InChIKey of N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is ZFNYZKHULMPXLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S2/c1-5-10-27-21(20-7-6-11-30-20)25-26-23(27)32-14-18-13-31-22(24-18)28(17(4)29)19-9-8-15(2)12-16(19)3/h5-9,11-13H,1,10,14H2,2-4H3.

What are the key properties of N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 465.60 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dimethylphenyl)-N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 30908604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).