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

C27H25FN4O2S3 — CID 2859528

IUPAC2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
SMILESO=S(=O)(c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2)cc1)N1CCCCC1
InChIInChI=1S/C27H25FN4O2S3/c28-21-10-6-20(7-11-21)25-17-23(26-5-4-16-35-26)30-32(25)27-29-24(18-36-27)19-8-12-22(13-9-19)37(33,34)31-14-2-1-3-15-31/h4-13,16,18,25H,1-3,14-15,17H2
InChIKeyALIHAGCIJOSKTQ-UHFFFAOYSA-N
MW552.72 g/mol
LogP6.54
Rot. Bonds6

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

2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (PubChem CID 2859528) has the molecular formula C27H25FN4O2S3 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
PubChem CID2859528
Molecular FormulaC27H25FN4O2S3
Molecular Weight552.72 g/mol
Exact Mass552.11
IUPAC Name2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole
SMILESO=S(=O)(c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2)cc1)N1CCCCC1
InChIInChI=1S/C27H25FN4O2S3/c28-21-10-6-20(7-11-21)25-17-23(26-5-4-16-35-26)30-32(25)27-29-24(18-36-27)19-8-12-22(13-9-19)37(33,34)31-14-2-1-3-15-31/h4-13,16,18,25H,1-3,14-15,17H2
InChIKeyALIHAGCIJOSKTQ-UHFFFAOYSA-N
XLogP6.54
TPSA65.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The IUPAC name of 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole (CID 2859528) is 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole.
What is the SMILES notation for 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The canonical SMILES for 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is O=S(=O)(c1ccc(-c2csc(N3N=C(c4cccs4)CC3c3ccc(F)cc3)n2)cc1)N1CCCCC1.
What is the InChIKey of 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
The InChIKey is ALIHAGCIJOSKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2S3/c28-21-10-6-20(7-11-21)25-17-23(26-5-4-16-35-26)30-32(25)27-29-24(18-36-27)19-8-12-22(13-9-19)37(33,34)31-14-2-1-3-15-31/h4-13,16,18,25H,1-3,14-15,17H2.
What are the key properties of 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole?
2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole has a molecular weight of 552.72 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-(4-piperidin-1-ylsulfonylphenyl)-1,3-thiazole is sourced from PubChem (CID 2859528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).