N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

C25H21F3N6O3S — CID 118182647

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1csc(C(F)(F)F)n1
InChIInChI=1S/C25H21F3N6O3S/c26-25(27,28)24-30-20(15-38-24)22(36)29-18-6-7-19-17(12-18)13-34(31-19)14-21(35)32-8-10-33(11-9-32)23(37)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,29,36)
InChIKeyCAGAEWDOBZNULR-UHFFFAOYSA-N
MW542.54 g/mol
LogP3.75
Rot. Bonds5

About N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (PubChem CID 118182647) has the molecular formula C25H21F3N6O3S and a molecular weight of 542.54 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
PubChem CID118182647
Molecular FormulaC25H21F3N6O3S
Molecular Weight542.54 g/mol
Exact Mass542.13
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1csc(C(F)(F)F)n1
InChIInChI=1S/C25H21F3N6O3S/c26-25(27,28)24-30-20(15-38-24)22(36)29-18-6-7-19-17(12-18)13-34(31-19)14-21(35)32-8-10-33(11-9-32)23(37)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,29,36)
InChIKeyCAGAEWDOBZNULR-UHFFFAOYSA-N
XLogP3.75
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(2-(3-(Trifluoromethyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)acetamido)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxamide
CID 52948597
(1-Phenylindazol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 66839945
[1-(3,4-Difluorophenyl)indazol-5-yl]-[3-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232002
[1-(4-Fluorophenyl)indazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 71232091
US9951086, Example 30
CID 118172870
US9951086, Example 28
CID 118172944
US9951086, Example 1
CID 118172966
US9951086, Example 87
CID 118173145
5-methyl-N-[3-[3-[(E)-2-phenylethenyl]-1H-indazole-6-carbonyl]phenyl]-1,3-thiazole-2-carboxamide
CID 18621561
N-[4-[2-[2-(2,2-difluoropropoxy)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-7-fluoro-2-methylindazole-4-carboxamide
CID 138670461
N-[4-[2-[2-(2,2-difluoroethoxy)-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-6-yl]ethyl]cyclohexyl]-2-methylindazole-6-carboxamide
CID 138671347
N-[4-[2-[2-(3,3-difluoroazetidin-1-yl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]-2-methylindazole-4-carboxamide
CID 138671371

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide (CID 118182647) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1csc(C(F)(F)F)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CAGAEWDOBZNULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c26-25(27,28)24-30-20(15-38-24)22(36)29-18-6-7-19-17(12-18)13-34(31-19)14-21(35)32-8-10-33(11-9-32)23(37)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,29,36).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 542.54 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(trifluoromethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118182647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).