N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide

C36H41N5O3S — CID 4149926

About N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide

N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide (PubChem CID 4149926) has the molecular formula C36H41N5O3S and a molecular weight of 623.82 g/mol. Its IUPAC name is N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide
• PubChem CID: 4149926
• Molecular Formula: C36H41N5O3S
• Molecular Weight: 623.82 g/mol
• Exact Mass: 623.29
• IUPAC Name: N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide
• SMILES: Cc1ccccc1C(=O)N(CC(=O)Nc1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)CC(C)C
• InChI: InChI=1S/C36H41N5O3S/c1-26(2)23-41(35(44)31-17-11-10-12-27(31)3)24-32(42)38-36-37-30(25-45-36)22-33(43)39-18-20-40(21-19-39)34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-17,25-26,34H,18-24H2,1-3H3,(H,37,38,42)
• InChIKey: SLRRBXWMGIJGLX-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 85.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.82
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide (CID 4149926) is N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide is Cc1ccccc1C(=O)N(CC(=O)Nc1nc(CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cs1)CC(C)C.

What is the InChIKey of N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide?

The InChIKey is SLRRBXWMGIJGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O3S/c1-26(2)23-41(35(44)31-17-11-10-12-27(31)3)24-32(42)38-36-37-30(25-45-36)22-33(43)39-18-20-40(21-19-39)34(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h4-17,25-26,34H,18-24H2,1-3H3,(H,37,38,42).

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

N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide has a molecular weight of 623.82 g/mol, XLogP of 5.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2-methyl-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 4149926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).