4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide

C30H42N4OS — CID 23792025

About 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide

4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide (PubChem CID 23792025) has the molecular formula C30H42N4OS and a molecular weight of 506.76 g/mol. Its IUPAC name is 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
• PubChem CID: 23792025
• Molecular Formula: C30H42N4OS
• Molecular Weight: 506.76 g/mol
• Exact Mass: 506.31
• IUPAC Name: 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccc(-c2csc(N(CCN(C(C)C)C(C)C)Cc3ccc(C(=O)NCC(C)C)cc3)n2)cc1
• InChI: InChI=1S/C30H42N4OS/c1-21(2)18-31-29(35)27-14-10-25(11-15-27)19-33(16-17-34(22(3)4)23(5)6)30-32-28(20-36-30)26-12-8-24(7)9-13-26/h8-15,20-23H,16-19H2,1-7H3,(H,31,35)
• InChIKey: MCZBLRVVJVBIOS-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 48.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.76
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?

The IUPAC name of 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide (CID 23792025) is 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide.

What is the SMILES notation for 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?

The canonical SMILES for 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide is Cc1ccc(-c2csc(N(CCN(C(C)C)C(C)C)Cc3ccc(C(=O)NCC(C)C)cc3)n2)cc1.

What is the InChIKey of 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?

The InChIKey is MCZBLRVVJVBIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4OS/c1-21(2)18-31-29(35)27-14-10-25(11-15-27)19-33(16-17-34(22(3)4)23(5)6)30-32-28(20-36-30)26-12-8-24(7)9-13-26/h8-15,20-23H,16-19H2,1-7H3,(H,31,35).

What are the key properties of 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide?

4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide has a molecular weight of 506.76 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[di(propan-2-yl)amino]ethyl-[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 23792025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).