N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

C25H26N4O3S2 — CID 55457413

About N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (PubChem CID 55457413) has the molecular formula C25H26N4O3S2 and a molecular weight of 494.64 g/mol. Its IUPAC name is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
• PubChem CID: 55457413
• Molecular Formula: C25H26N4O3S2
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.14
• IUPAC Name: N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide
• SMILES: COc1cc(OC)cc(C(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)c2nccn2C)c1
• InChI: InChI=1S/C25H26N4O3S2/c1-16-14-33-25(27-16)34-15-17-5-7-18(8-6-17)24(30)28-22(23-26-9-10-29(23)2)19-11-20(31-3)13-21(12-19)32-4/h5-14,22H,15H2,1-4H3,(H,28,30)
• InChIKey: LGOVFOOPIPBZRL-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The IUPAC name of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide (CID 55457413) is N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide.

What is the SMILES notation for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The canonical SMILES for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is COc1cc(OC)cc(C(NC(=O)c2ccc(CSc3nc(C)cs3)cc2)c2nccn2C)c1.

What is the InChIKey of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

The InChIKey is LGOVFOOPIPBZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S2/c1-16-14-33-25(27-16)34-15-17-5-7-18(8-6-17)24(30)28-22(23-26-9-10-29(23)2)19-11-20(31-3)13-21(12-19)32-4/h5-14,22H,15H2,1-4H3,(H,28,30).

What are the key properties of N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide?

N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide has a molecular weight of 494.64 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]-4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55457413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).