N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

C27H20ClFN4O4S — CID 46245823

About N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide

N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (PubChem CID 46245823) has the molecular formula C27H20ClFN4O4S and a molecular weight of 551.00 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• PubChem CID: 46245823
• Molecular Formula: C27H20ClFN4O4S
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.09
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide
• SMILES: O=C(CC1SC(N2N=C(c3ccc(F)cc3)CC2c2cccc(Cl)c2)=NC1=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H20ClFN4O4S/c28-17-3-1-2-16(10-17)21-12-20(15-4-6-18(29)7-5-15)32-33(21)27-31-26(35)24(38-27)13-25(34)30-19-8-9-22-23(11-19)37-14-36-22/h1-11,21,24H,12-14H2,(H,30,34)
• InChIKey: BTWQNTNQAXRYOM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide (CID 46245823) is N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is O=C(CC1SC(N2N=C(c3ccc(F)cc3)CC2c2cccc(Cl)c2)=NC1=O)Nc1ccc2c(c1)OCO2.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

The InChIKey is BTWQNTNQAXRYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN4O4S/c28-17-3-1-2-16(10-17)21-12-20(15-4-6-18(29)7-5-15)32-33(21)27-31-26(35)24(38-27)13-25(34)30-19-8-9-22-23(11-19)37-14-36-22/h1-11,21,24H,12-14H2,(H,30,34).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide?

N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide has a molecular weight of 551.00 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[2-[3-(3-chlorophenyl)-5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-oxo-1,3-thiazol-5-yl]acetamide is sourced from PubChem (CID 46245823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).