3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide

C23H25Cl2N3OS — CID 156850133

About 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide (PubChem CID 156850133) has the molecular formula C23H25Cl2N3OS and a molecular weight of 462.45 g/mol. Its IUPAC name is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide.

Molecular Properties

• Compound Name: 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
• PubChem CID: 156850133
• Molecular Formula: C23H25Cl2N3OS
• Molecular Weight: 462.45 g/mol
• Exact Mass: 461.11
• IUPAC Name: 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide
• SMILES: CC(C)Cc1sc(N(CCC(N)=O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C23H25Cl2N3OS/c1-15(2)12-20-22(17-8-9-18(24)19(25)13-17)27-23(30-20)28(11-10-21(26)29)14-16-6-4-3-5-7-16/h3-9,13,15H,10-12,14H2,1-2H3,(H2,26,29)
• InChIKey: XWAIYYNCCFNXNA-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 59.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

The IUPAC name of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide (CID 156850133) is 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide.

What is the SMILES notation for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

The canonical SMILES for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide is CC(C)Cc1sc(N(CCC(N)=O)Cc2ccccc2)nc1-c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

The InChIKey is XWAIYYNCCFNXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2N3OS/c1-15(2)12-20-22(17-8-9-18(24)19(25)13-17)27-23(30-20)28(11-10-21(26)29)14-16-6-4-3-5-7-16/h3-9,13,15H,10-12,14H2,1-2H3,(H2,26,29).

What are the key properties of 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide?

3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide has a molecular weight of 462.45 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[4-(3,4-dichlorophenyl)-5-(2-methylpropyl)-1,3-thiazol-2-yl]amino]propanamide is sourced from PubChem (CID 156850133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).