2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

C21H24FN3O3S — CID 42905069

IUPAC2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)s1
InChIInChI=1S/C21H24FN3O3S/c1-14-23-20(15-4-6-16(22)7-5-15)18(29-14)13-19(26)24-8-10-25(11-9-24)21(27)17-3-2-12-28-17/h4-7,17H,2-3,8-13H2,1H3
InChIKeyTZQNSNSSCWBQGJ-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.65
Rot. Bonds4

About 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone

2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 42905069) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID42905069
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
SMILESCc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)s1
InChIInChI=1S/C21H24FN3O3S/c1-14-23-20(15-4-6-16(22)7-5-15)18(29-14)13-19(26)24-8-10-25(11-9-24)21(27)17-3-2-12-28-17/h4-7,17H,2-3,8-13H2,1H3
InChIKeyTZQNSNSSCWBQGJ-UHFFFAOYSA-N
XLogP2.65
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone (CID 42905069) is 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is Cc1nc(-c2ccc(F)cc2)c(CC(=O)N2CCN(C(=O)C3CCCO3)CC2)s1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is TZQNSNSSCWBQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-14-23-20(15-4-6-16(22)7-5-15)18(29-14)13-19(26)24-8-10-25(11-9-24)21(27)17-3-2-12-28-17/h4-7,17H,2-3,8-13H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone?
2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 417.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-2-methyl-1,3-thiazol-5-yl]-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 42905069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).