4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide

C35H28N4O2S2 — CID 45155798

About 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide

4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide (PubChem CID 45155798) has the molecular formula C35H28N4O2S2 and a molecular weight of 600.77 g/mol. Its IUPAC name is 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
• PubChem CID: 45155798
• Molecular Formula: C35H28N4O2S2
• Molecular Weight: 600.77 g/mol
• Exact Mass: 600.17
• IUPAC Name: 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2sc(Cc3nc(-c4ccccc4)c(NC(=O)c4ccc(C)cc4)s3)nc2-c2ccccc2)cc1
• InChI: InChI=1S/C35H28N4O2S2/c1-22-13-17-26(18-14-22)32(40)38-34-30(24-9-5-3-6-10-24)36-28(42-34)21-29-37-31(25-11-7-4-8-12-25)35(43-29)39-33(41)27-19-15-23(2)16-20-27/h3-20H,21H2,1-2H3,(H,38,40)(H,39,41)
• InChIKey: NXJSNMIBSILSHO-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.77
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?

The IUPAC name of 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide (CID 45155798) is 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide.

What is the SMILES notation for 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?

The canonical SMILES for 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide is Cc1ccc(C(=O)Nc2sc(Cc3nc(-c4ccccc4)c(NC(=O)c4ccc(C)cc4)s3)nc2-c2ccccc2)cc1.

What is the InChIKey of 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?

The InChIKey is NXJSNMIBSILSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28N4O2S2/c1-22-13-17-26(18-14-22)32(40)38-34-30(24-9-5-3-6-10-24)36-28(42-34)21-29-37-31(25-11-7-4-8-12-25)35(43-29)39-33(41)27-19-15-23(2)16-20-27/h3-20H,21H2,1-2H3,(H,38,40)(H,39,41).

What are the key properties of 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide?

4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide has a molecular weight of 600.77 g/mol, XLogP of 8.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[2-[[5-[(4-methylbenzoyl)amino]-4-phenyl-1,3-thiazol-2-yl]methyl]-4-phenyl-1,3-thiazol-5-yl]benzamide is sourced from PubChem (CID 45155798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).