N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide

C25H31N5O3S — CID 42813196

About N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide

N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide (PubChem CID 42813196) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
• PubChem CID: 42813196
• Molecular Formula: C25H31N5O3S
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.21
• IUPAC Name: N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide
• SMILES: COc1ccc(Nc2nc(C(=O)N(CCC(=O)NCCN(C)C)Cc3ccccc3)cs2)cc1
• InChI: InChI=1S/C25H31N5O3S/c1-29(2)16-14-26-23(31)13-15-30(17-19-7-5-4-6-8-19)24(32)22-18-34-25(28-22)27-20-9-11-21(33-3)12-10-20/h4-12,18H,13-17H2,1-3H3,(H,26,31)(H,27,28)
• InChIKey: GEZJCSPHZQZPHC-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?

The IUPAC name of N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide (CID 42813196) is N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide is COc1ccc(Nc2nc(C(=O)N(CCC(=O)NCCN(C)C)Cc3ccccc3)cs2)cc1.

What is the InChIKey of N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?

The InChIKey is GEZJCSPHZQZPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-29(2)16-14-26-23(31)13-15-30(17-19-7-5-4-6-8-19)24(32)22-18-34-25(28-22)27-20-9-11-21(33-3)12-10-20/h4-12,18H,13-17H2,1-3H3,(H,26,31)(H,27,28).

What are the key properties of N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide?

N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.61, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-N-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-2-(4-methoxyanilino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 42813196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).