N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

C25H22Cl2N4O4S — CID 91031307

About N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide

N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (PubChem CID 91031307) has the molecular formula C25H22Cl2N4O4S and a molecular weight of 545.45 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
• PubChem CID: 91031307
• Molecular Formula: C25H22Cl2N4O4S
• Molecular Weight: 545.45 g/mol
• Exact Mass: 544.07
• IUPAC Name: N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
• SMILES: O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1csc(-c2cccnc2)n1
• InChI: InChI=1S/C25H22Cl2N4O4S/c26-16-6-5-14(9-17(16)27)10-18(23(34)31-25-7-1-4-21(25)35-12-20(25)32)29-22(33)19-13-36-24(30-19)15-3-2-8-28-11-15/h2-3,5-6,8-9,11,13,18,21H,1,4,7,10,12H2,(H,29,33)(H,31,34)
• InChIKey: YSSJOTJSUYNVNB-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 110.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide (CID 91031307) is N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is O=C(NC(Cc1ccc(Cl)c(Cl)c1)C(=O)NC12CCCC1OCC2=O)c1csc(-c2cccnc2)n1.

What is the InChIKey of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

The InChIKey is YSSJOTJSUYNVNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O4S/c26-16-6-5-14(9-17(16)27)10-18(23(34)31-25-7-1-4-21(25)35-12-20(25)32)29-22(33)19-13-36-24(30-19)15-3-2-8-28-11-15/h2-3,5-6,8-9,11,13,18,21H,1,4,7,10,12H2,(H,29,33)(H,31,34).

What are the key properties of N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide?

N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide has a molecular weight of 545.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,4-dichlorophenyl)-1-oxo-1-[(3-oxo-4,5,6,6a-tetrahydrocyclopenta[b]furan-3a-yl)amino]propan-2-yl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91031307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).