2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide

C21H21N6OS+ — CID 78225496

IUPAC2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1
InChIInChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)/p+1
InChIKeyWQIZBWOPEUALCL-UHFFFAOYSA-O
MW405.51 g/mol
LogP2.12
Rot. Bonds4

About 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 78225496) has the molecular formula C21H21N6OS+ and a molecular weight of 405.51 g/mol. Its IUPAC name is 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID78225496
Molecular FormulaC21H21N6OS+
Molecular Weight405.51 g/mol
Exact Mass405.15
IUPAC Name2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1
InChIInChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)/p+1
InChIKeyWQIZBWOPEUALCL-UHFFFAOYSA-O
XLogP2.12
TPSA79.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 78225496) is 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-n2ncc3ccccc32)n1.
What is the InChIKey of 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WQIZBWOPEUALCL-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N6OS/c28-20(24-16-6-2-4-8-19(16)26-11-9-22-10-12-26)17-14-29-21(25-17)27-18-7-3-1-5-15(18)13-23-27/h1-8,13-14,22H,9-12H2,(H,24,28)/p+1.
What are the key properties of 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-indazol-1-yl-N-(2-piperazin-4-ium-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78225496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).