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

C29H33Cl2N5O4S — CID 4192730

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

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (PubChem CID 4192730) has the molecular formula C29H33Cl2N5O4S and a molecular weight of 618.59 g/mol. Its IUPAC name is N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-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-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• PubChem CID: 4192730
• Molecular Formula: C29H33Cl2N5O4S
• Molecular Weight: 618.59 g/mol
• Exact Mass: 617.16
• IUPAC Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide
• SMILES: COCCN(CC(=O)Nc1nc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H33Cl2N5O4S/c1-40-14-13-36(28(39)21-7-8-24(30)25(31)15-21)18-27(38)34-29-33-23(19-41-29)16-26(37)32-22-9-11-35(12-10-22)17-20-5-3-2-4-6-20/h2-8,15,19,22H,9-14,16-18H2,1H3,(H,32,37)(H,33,34,38)
• InChIKey: YMZMCGHMMIBLEU-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.59
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-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-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide (CID 4192730) is N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-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-[(1-benzylpiperidin-4-yl)amino]-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-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is COCCN(CC(=O)Nc1nc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is YMZMCGHMMIBLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2N5O4S/c1-40-14-13-36(28(39)21-7-8-24(30)25(31)15-21)18-27(38)34-29-33-23(19-41-29)16-26(37)32-22-9-11-35(12-10-22)17-20-5-3-2-4-6-20/h2-8,15,19,22H,9-14,16-18H2,1H3,(H,32,37)(H,33,34,38).

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

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide has a molecular weight of 618.59 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-3,4-dichloro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 4192730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).