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

C24H24N6OS2 — CID 112784216

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

N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 112784216) has the molecular formula C24H24N6OS2 and a molecular weight of 476.63 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 112784216
• Molecular Formula: C24H24N6OS2
• Molecular Weight: 476.63 g/mol
• Exact Mass: 476.15
• IUPAC Name: N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide
• SMILES: C=CCn1c(SCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)nnc1-c1ccncc1
• InChI: InChI=1S/C24H24N6OS2/c1-5-13-29-22(19-9-11-25-12-10-19)27-28-24(29)33-15-20-14-32-23(26-20)30(18(4)31)21-8-6-7-16(2)17(21)3/h5-12,14H,1,13,15H2,2-4H3
• InChIKey: SDDNUGRDNBBIIB-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 76.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.63
LogP ≤ 5	5.58
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-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide (CID 112784216) is N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide.

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

The canonical SMILES for N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is C=CCn1c(SCc2csc(N(C(C)=O)c3cccc(C)c3C)n2)nnc1-c1ccncc1.

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

The InChIKey is SDDNUGRDNBBIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6OS2/c1-5-13-29-22(19-9-11-25-12-10-19)27-28-24(29)33-15-20-14-32-23(26-20)30(18(4)31)21-8-6-7-16(2)17(21)3/h5-12,14H,1,13,15H2,2-4H3.

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

N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 476.63 g/mol, XLogP of 5.58, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dimethylphenyl)-N-[4-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 112784216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).