3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

C21H27Cl2N5O3S — CID 1030139

About 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide

3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 1030139) has the molecular formula C21H27Cl2N5O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 1030139
• Molecular Formula: C21H27Cl2N5O3S
• Molecular Weight: 500.45 g/mol
• Exact Mass: 499.12
• IUPAC Name: 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)Nc1nc(CC(=O)NCCN(C)C)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C21H27Cl2N5O3S/c1-13(2)28(20(31)14-5-6-16(22)17(23)9-14)11-19(30)26-21-25-15(12-32-21)10-18(29)24-7-8-27(3)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,24,29)(H,25,26,30)
• InChIKey: HSBMXXZVOMHTHE-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.45
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The IUPAC name of 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 1030139) is 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The canonical SMILES for 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)Nc1nc(CC(=O)NCCN(C)C)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

The InChIKey is HSBMXXZVOMHTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl2N5O3S/c1-13(2)28(20(31)14-5-6-16(22)17(23)9-14)11-19(30)26-21-25-15(12-32-21)10-18(29)24-7-8-27(3)4/h5-6,9,12-13H,7-8,10-11H2,1-4H3,(H,24,29)(H,25,26,30).

What are the key properties of 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide?

3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 500.45 g/mol, XLogP of 3.16, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[2-[[4-[2-[2-(dimethylamino)ethylamino]-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1030139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).