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

C20H19N7OS — CID 24956966

IUPAC2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-n2nnc3ccccc32)n1
InChIInChI=1S/C20H19N7OS/c28-19(22-14-5-1-3-7-17(14)26-11-9-21-10-12-26)16-13-29-20(23-16)27-18-8-4-2-6-15(18)24-25-27/h1-8,13,21H,9-12H2,(H,22,28)
InChIKeyGYHNRCKMLHUURF-UHFFFAOYSA-N
MW405.49 g/mol
LogP2.54
Rot. Bonds4

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

2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24956966) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24956966
Molecular FormulaC20H19N7OS
Molecular Weight405.49 g/mol
Exact Mass405.14
IUPAC Name2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(-n2nnc3ccccc32)n1
InChIInChI=1S/C20H19N7OS/c28-19(22-14-5-1-3-7-17(14)26-11-9-21-10-12-26)16-13-29-20(23-16)27-18-8-4-2-6-15(18)24-25-27/h1-8,13,21H,9-12H2,(H,22,28)
InChIKeyGYHNRCKMLHUURF-UHFFFAOYSA-N
XLogP2.54
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 24956966) is 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(-n2nnc3ccccc32)n1.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is GYHNRCKMLHUURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c28-19(22-14-5-1-3-7-17(14)26-11-9-21-10-12-26)16-13-29-20(23-16)27-18-8-4-2-6-15(18)24-25-27/h1-8,13,21H,9-12H2,(H,22,28).
What are the key properties of 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 405.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24956966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).