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

C25H21F3N6O3S — CID 118182514

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C25H21F3N6O3S/c26-25(27,28)20-15-38-23(30-20)22(36)29-18-6-7-19-17(12-18)13-34(31-19)14-21(35)32-8-10-33(11-9-32)24(37)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,29,36)
InChIKeyODIGMWHYCRTGHW-UHFFFAOYSA-N
MW542.54 g/mol
LogP3.75
Rot. Bonds5

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

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide (PubChem CID 118182514) 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]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
PubChem CID118182514
Molecular FormulaC25H21F3N6O3S
Molecular Weight542.54 g/mol
Exact Mass542.13
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C25H21F3N6O3S/c26-25(27,28)20-15-38-23(30-20)22(36)29-18-6-7-19-17(12-18)13-34(31-19)14-21(35)32-8-10-33(11-9-32)24(37)16-4-2-1-3-5-16/h1-7,12-13,15H,8-11,14H2,(H,29,36)
InChIKeyODIGMWHYCRTGHW-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide (CID 118182514) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1nc(C(F)(F)F)cs1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
The InChIKey is ODIGMWHYCRTGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3S/c26-25(27,28)20-15-38-23(30-20)22(36)29-18-6-7-19-17(12-18)13-34(31-19)14-21(35)32-8-10-33(11-9-32)24(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]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-4-(trifluoromethyl)-1,3-thiazole-2-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]-4-(trifluoromethyl)-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 118182514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).