N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide

C28H31Cl2N5O4S — CID 4689611

About N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide

N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (PubChem CID 4689611) has the molecular formula C28H31Cl2N5O4S and a molecular weight of 604.56 g/mol. Its IUPAC name is N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• PubChem CID: 4689611
• Molecular Formula: C28H31Cl2N5O4S
• Molecular Weight: 604.56 g/mol
• Exact Mass: 603.15
• IUPAC Name: N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C28H31Cl2N5O4S/c1-39-14-13-35(27(38)21-7-8-23(29)24(30)15-21)18-25(36)32-28-31-22(19-40-28)16-26(37)34-11-9-33(10-12-34)17-20-5-3-2-4-6-20/h2-8,15,19H,9-14,16-18H2,1H3,(H,31,32,36)
• InChIKey: RFQROHRVRYCHMH-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 95.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.56
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The IUPAC name of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (CID 4689611) is N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide.

What is the SMILES notation for N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The canonical SMILES for N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1nc(CC(=O)N2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

The InChIKey is RFQROHRVRYCHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N5O4S/c1-39-14-13-35(27(38)21-7-8-23(29)24(30)15-21)18-25(36)32-28-31-22(19-40-28)16-26(37)34-11-9-33(10-12-34)17-20-5-3-2-4-6-20/h2-8,15,19H,9-14,16-18H2,1H3,(H,31,32,36).

What are the key properties of N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide?

N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide has a molecular weight of 604.56 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4689611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).