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

C30H35Cl2N5O3S — CID 5056935

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

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide (PubChem CID 5056935) has the molecular formula C30H35Cl2N5O3S and a molecular weight of 616.62 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]-2,4-dichloro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
• PubChem CID: 5056935
• Molecular Formula: C30H35Cl2N5O3S
• Molecular Weight: 616.62 g/mol
• Exact Mass: 615.18
• IUPAC Name: N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)Nc1nc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H35Cl2N5O3S/c1-20(2)16-37(29(40)25-9-8-22(31)14-26(25)32)18-28(39)35-30-34-24(19-41-30)15-27(38)33-23-10-12-36(13-11-23)17-21-6-4-3-5-7-21/h3-9,14,19-20,23H,10-13,15-18H2,1-2H3,(H,33,38)(H,34,35,39)
• InChIKey: OPRNUQZRRNJMQQ-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.62
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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]-2,4-dichloro-N-(2-methylpropyl)benzamide?

The IUPAC name of N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide (CID 5056935) is N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)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]-2,4-dichloro-N-(2-methylpropyl)benzamide?

The canonical SMILES for N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)Nc1nc(CC(=O)NC2CCN(Cc3ccccc3)CC2)cs1)C(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is OPRNUQZRRNJMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35Cl2N5O3S/c1-20(2)16-37(29(40)25-9-8-22(31)14-26(25)32)18-28(39)35-30-34-24(19-41-30)15-27(38)33-23-10-12-36(13-11-23)17-21-6-4-3-5-7-21/h3-9,14,19-20,23H,10-13,15-18H2,1-2H3,(H,33,38)(H,34,35,39).

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]-2,4-dichloro-N-(2-methylpropyl)benzamide?

N-[2-[[4-[2-[(1-benzylpiperidin-4-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-2,4-dichloro-N-(2-methylpropyl)benzamide has a molecular weight of 616.62 g/mol, XLogP of 5.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2,4-dichloro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5056935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).