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

C31H28N6O4S — CID 118173106

IUPACN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccc4nn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)cc4c3)cs2)cc1
InChIInChI=1S/C31H28N6O4S/c1-41-25-10-7-21(8-11-25)30-33-27(20-42-30)29(39)32-24-9-12-26-23(17-24)18-37(34-26)19-28(38)35-13-15-36(16-14-35)31(40)22-5-3-2-4-6-22/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,39)
InChIKeyLAXIZTVZKOLCIT-UHFFFAOYSA-N
MW580.67 g/mol
LogP4.41
Rot. Bonds7

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

N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 118173106) has the molecular formula C31H28N6O4S and a molecular weight of 580.67 g/mol. Its IUPAC name is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID118173106
Molecular FormulaC31H28N6O4S
Molecular Weight580.67 g/mol
Exact Mass580.19
IUPAC NameN-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(-c2nc(C(=O)Nc3ccc4nn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)cc4c3)cs2)cc1
InChIInChI=1S/C31H28N6O4S/c1-41-25-10-7-21(8-11-25)30-33-27(20-42-30)29(39)32-24-9-12-26-23(17-24)18-37(34-26)19-28(38)35-13-15-36(16-14-35)31(40)22-5-3-2-4-6-22/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,39)
InChIKeyLAXIZTVZKOLCIT-UHFFFAOYSA-N
XLogP4.41
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide (CID 118173106) is N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-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-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide is COc1ccc(-c2nc(C(=O)Nc3ccc4nn(CC(=O)N5CCN(C(=O)c6ccccc6)CC5)cc4c3)cs2)cc1.
What is the InChIKey of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is LAXIZTVZKOLCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O4S/c1-41-25-10-7-21(8-11-25)30-33-27(20-42-30)29(39)32-24-9-12-26-23(17-24)18-37(34-26)19-28(38)35-13-15-36(16-14-35)31(40)22-5-3-2-4-6-22/h2-12,17-18,20H,13-16,19H2,1H3,(H,32,39).
What are the key properties of N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide?
N-[2-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]indazol-5-yl]-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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-methoxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 118173106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).