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

C30H25FN6O3S — CID 118173113

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C30H25FN6O3S/c31-23-8-6-20(7-9-23)29-33-26(19-41-29)28(39)32-24-10-11-25-22(16-24)17-37(34-25)18-27(38)35-12-14-36(15-13-35)30(40)21-4-2-1-3-5-21/h1-11,16-17,19H,12-15,18H2,(H,32,39)
InChIKeyWCFCJTQUEQMEHU-UHFFFAOYSA-N
MW568.63 g/mol
LogP4.54
Rot. Bonds6

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

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (PubChem CID 118173113) has the molecular formula C30H25FN6O3S and a molecular weight of 568.63 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
PubChem CID118173113
Molecular FormulaC30H25FN6O3S
Molecular Weight568.63 g/mol
Exact Mass568.17
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1csc(-c2ccc(F)cc2)n1
InChIInChI=1S/C30H25FN6O3S/c31-23-8-6-20(7-9-23)29-33-26(19-41-29)28(39)32-24-10-11-25-22(16-24)17-37(34-25)18-27(38)35-12-14-36(15-13-35)30(40)21-4-2-1-3-5-21/h1-11,16-17,19H,12-15,18H2,(H,32,39)
InChIKeyWCFCJTQUEQMEHU-UHFFFAOYSA-N
XLogP4.54
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.63
LogP ≤ 54.54
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]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide (CID 118173113) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccc2nn(CC(=O)N3CCN(C(=O)c4ccccc4)CC3)cc2c1)c1csc(-c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WCFCJTQUEQMEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O3S/c31-23-8-6-20(7-9-23)29-33-26(19-41-29)28(39)32-24-10-11-25-22(16-24)17-37(34-25)18-27(38)35-12-14-36(15-13-35)30(40)21-4-2-1-3-5-21/h1-11,16-17,19H,12-15,18H2,(H,32,39).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 568.63 g/mol, XLogP of 4.54, 6 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-(4-fluorophenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118173113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).