2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

C28H28N4O4S2 — CID 3112083

About 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole

2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (PubChem CID 3112083) has the molecular formula C28H28N4O4S2 and a molecular weight of 548.69 g/mol. Its IUPAC name is 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

• Compound Name: 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
• PubChem CID: 3112083
• Molecular Formula: C28H28N4O4S2
• Molecular Weight: 548.69 g/mol
• Exact Mass: 548.16
• IUPAC Name: 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
• SMILES: COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)C(c3ccco3)C2)cc1
• InChI: InChI=1S/C28H28N4O4S2/c1-35-22-11-7-20(8-12-22)24-18-26(27-6-5-17-36-27)32(30-24)28-29-25(19-37-28)21-9-13-23(14-10-21)38(33,34)31-15-3-2-4-16-31/h5-14,17,19,26H,2-4,15-16,18H2,1H3
• InChIKey: OCJYESYBHMOVCR-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.69
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

The IUPAC name of 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (CID 3112083) is 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

What is the SMILES notation for 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

The canonical SMILES for 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is COc1ccc(C2=NN(c3nc(-c4ccc(S(=O)(=O)N5CCCCC5)cc4)cs3)C(c3ccco3)C2)cc1.

What is the InChIKey of 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

The InChIKey is OCJYESYBHMOVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S2/c1-35-22-11-7-20(8-12-22)24-18-26(27-6-5-17-36-27)32(30-24)28-29-25(19-37-28)21-9-13-23(14-10-21)38(33,34)31-15-3-2-4-16-31/h5-14,17,19,26H,2-4,15-16,18H2,1H3.

What are the key properties of 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?

2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole has a molecular weight of 548.69 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(furan-2-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 3112083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).