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

C22H21N5O3S2 — CID 30908616

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

N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide (PubChem CID 30908616) has the molecular formula C22H21N5O3S2 and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
• PubChem CID: 30908616
• Molecular Formula: C22H21N5O3S2
• Molecular Weight: 467.58 g/mol
• Exact Mass: 467.11
• IUPAC Name: N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)nnc1-c1ccco1
• InChI: InChI=1S/C22H21N5O3S2/c1-4-11-26-20(19-10-7-12-30-19)24-25-22(26)32-14-16-13-31-21(23-16)27(15(2)28)17-8-5-6-9-18(17)29-3/h4-10,12-13H,1,11,14H2,2-3H3
• InChIKey: GWZPASJSDNFWEQ-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 86.28 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
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 N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide?

The IUPAC name of N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide (CID 30908616) is N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3ccccc3OC)n2)nnc1-c1ccco1.

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

The InChIKey is GWZPASJSDNFWEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3S2/c1-4-11-26-20(19-10-7-12-30-19)24-25-22(26)32-14-16-13-31-21(23-16)27(15(2)28)17-8-5-6-9-18(17)29-3/h4-10,12-13H,1,11,14H2,2-3H3.

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

N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide has a molecular weight of 467.58 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3-thiazol-2-yl]-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 30908616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).