2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone

C26H22F3N5O3S — CID 161200591

IUPAC2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(Cc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C26H22F3N5O3S/c27-26(28,29)22-16-38-24(30-22)21(35)13-17-6-7-20-19(12-17)14-34(31-20)15-23(36)32-8-10-33(11-9-32)25(37)18-4-2-1-3-5-18/h1-7,12,14,16H,8-11,13,15H2
InChIKeyUUXSBWRLAXUKLV-UHFFFAOYSA-N
MW541.56 g/mol
LogP3.92
Rot. Bonds6

About 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone

2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (PubChem CID 161200591) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
PubChem CID161200591
Molecular FormulaC26H22F3N5O3S
Molecular Weight541.56 g/mol
Exact Mass541.14
IUPAC Name2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone
SMILESO=C(Cc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C26H22F3N5O3S/c27-26(28,29)22-16-38-24(30-22)21(35)13-17-6-7-20-19(12-17)14-34(31-20)15-23(36)32-8-10-33(11-9-32)25(37)18-4-2-1-3-5-18/h1-7,12,14,16H,8-11,13,15H2
InChIKeyUUXSBWRLAXUKLV-UHFFFAOYSA-N
XLogP3.92
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl]indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 159456720
2-[2-[2-oxo-2-(4-pyrrol-1-ylpiperidin-1-yl)ethyl]indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 148748797
tert-butyl 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-6-methylindazol-5-yl]acetate
CID 157297178
2-[2-[2-(7-oxa-2-azaspiro[3.5]nonan-2-yl)-2-oxoethyl]indazol-5-yl]-1-[6-(trifluoromethyl)-2-pyridinyl]ethanone
CID 157418877
N-[2-[2-(2-benzamidoethylamino)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
CID 134422945
1-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]-2-[2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]ethanone
CID 158932992
6-(azetidin-3-ylamino)-N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]pyridine-2-carboxamide
CID 118182661
tert-butyl 2-[2-[2-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]acetate
CID 157176087
N-[2-(2-oxo-2-thiomorpholin-4-ylethyl)indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118172980
N-[2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118182657
[2-[2-oxo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indazol-5-yl]carbamic acid
CID 122637019
N-[2-[2-[4-(2-methoxyacetyl)piperazin-1-yl]-2-oxoethyl]indazol-5-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
CID 118172961

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The IUPAC name of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone (CID 161200591) is 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone.
What is the SMILES notation for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The canonical SMILES for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is O=C(Cc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
The InChIKey is UUXSBWRLAXUKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c27-26(28,29)22-16-38-24(30-22)21(35)13-17-6-7-20-19(12-17)14-34(31-20)15-23(36)32-8-10-33(11-9-32)25(37)18-4-2-1-3-5-18/h1-7,12,14,16H,8-11,13,15H2.
What are the key properties of 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone?
2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone has a molecular weight of 541.56 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanone is sourced from PubChem (CID 161200591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).