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

C22H22Cl2N4O4S — CID 1030114

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

3,4-dichloro-N-[2-[[4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (PubChem CID 1030114) has the molecular formula C22H22Cl2N4O4S and a molecular weight of 509.42 g/mol. Its IUPAC name is 3,4-dichloro-N-[2-[[4-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• PubChem CID: 1030114
• Molecular Formula: C22H22Cl2N4O4S
• Molecular Weight: 509.42 g/mol
• Exact Mass: 508.07
• IUPAC Name: 3,4-dichloro-N-[2-[[4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)Nc1nc(CC(=O)NCc2ccco2)cs1)C(=O)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H22Cl2N4O4S/c1-13(2)28(21(31)14-5-6-17(23)18(24)8-14)11-20(30)27-22-26-15(12-33-22)9-19(29)25-10-16-4-3-7-32-16/h3-8,12-13H,9-11H2,1-2H3,(H,25,29)(H,26,27,30)
• InChIKey: OQLCVPQLISWHBK-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 104.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.42
LogP ≤ 5	4.39
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-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide (CID 1030114) is 3,4-dichloro-N-[2-[[4-[2-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-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-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is CC(C)N(CC(=O)Nc1nc(CC(=O)NCc2ccco2)cs1)C(=O)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is OQLCVPQLISWHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O4S/c1-13(2)28(21(31)14-5-6-17(23)18(24)8-14)11-20(30)27-22-26-15(12-33-22)9-19(29)25-10-16-4-3-7-32-16/h3-8,12-13H,9-11H2,1-2H3,(H,25,29)(H,26,27,30).

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

3,4-dichloro-N-[2-[[4-[2-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide has a molecular weight of 509.42 g/mol, XLogP of 4.39, 9 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-(furan-2-ylmethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 1030114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).