3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

C24H29Cl2N5O4S — CID 5206289

About 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide

3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (PubChem CID 5206289) has the molecular formula C24H29Cl2N5O4S and a molecular weight of 554.50 g/mol. Its IUPAC name is 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• PubChem CID: 5206289
• Molecular Formula: C24H29Cl2N5O4S
• Molecular Weight: 554.50 g/mol
• Exact Mass: 553.13
• IUPAC Name: 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide
• SMILES: CC(C)CN(CC(=O)Nc1nc(CC(=O)NC2CCCCNC2=O)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H29Cl2N5O4S/c1-14(2)11-31(23(35)15-6-7-17(25)18(26)9-15)12-21(33)30-24-28-16(13-36-24)10-20(32)29-19-5-3-4-8-27-22(19)34/h6-7,9,13-14,19H,3-5,8,10-12H2,1-2H3,(H,27,34)(H,29,32)(H,28,30,33)
• InChIKey: FKECUPBFNXYVHQ-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The IUPAC name of 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide (CID 5206289) is 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide.

What is the SMILES notation for 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

The canonical SMILES for 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is CC(C)CN(CC(=O)Nc1nc(CC(=O)NC2CCCCNC2=O)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is FKECUPBFNXYVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29Cl2N5O4S/c1-14(2)11-31(23(35)15-6-7-17(25)18(26)9-15)12-21(33)30-24-28-16(13-36-24)10-20(32)29-19-5-3-4-8-27-22(19)34/h6-7,9,13-14,19H,3-5,8,10-12H2,1-2H3,(H,27,34)(H,29,32)(H,28,30,33).

What are the key properties of 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide?

3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide has a molecular weight of 554.50 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-(2-methylpropyl)-N-[2-oxo-2-[[4-[2-oxo-2-[(2-oxoazepan-3-yl)amino]ethyl]-1,3-thiazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 5206289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).