[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

C24H22FN5OS — CID 45498650

IUPAC[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C24H22FN5OS/c1-16-22(32-23(26-16)17-7-9-18(25)10-8-17)20-15-21(28-27-20)24(31)30-13-11-29(12-14-30)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,27,28)
InChIKeyNEIXQBYBYIPRJE-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.61
Rot. Bonds4

About [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone

[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (PubChem CID 45498650) has the molecular formula C24H22FN5OS and a molecular weight of 447.54 g/mol. Its IUPAC name is [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
PubChem CID45498650
Molecular FormulaC24H22FN5OS
Molecular Weight447.54 g/mol
Exact Mass447.15
IUPAC Name[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone
SMILESCc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)n[nH]1
InChIInChI=1S/C24H22FN5OS/c1-16-22(32-23(26-16)17-7-9-18(25)10-8-17)20-15-21(28-27-20)24(31)30-13-11-29(12-14-30)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,27,28)
InChIKeyNEIXQBYBYIPRJE-UHFFFAOYSA-N
XLogP4.61
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The IUPAC name of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone (CID 45498650) is [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The canonical SMILES for [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is Cc1nc(-c2ccc(F)cc2)sc1-c1cc(C(=O)N2CCN(c3ccccc3)CC2)n[nH]1.
What is the InChIKey of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
The InChIKey is NEIXQBYBYIPRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5OS/c1-16-22(32-23(26-16)17-7-9-18(25)10-8-17)20-15-21(28-27-20)24(31)30-13-11-29(12-14-30)19-5-3-2-4-6-19/h2-10,15H,11-14H2,1H3,(H,27,28).
What are the key properties of [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone?
[5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone has a molecular weight of 447.54 g/mol, XLogP of 4.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-1H-pyrazol-3-yl]-(4-phenylpiperazin-1-yl)methanone is sourced from PubChem (CID 45498650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).