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

C22H23N5OS — CID 24956256

IUPAC2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C22H23N5OS/c28-21(24-18-7-3-4-8-20(18)26-11-9-23-10-12-26)19-15-29-22(25-19)27-13-16-5-1-2-6-17(16)14-27/h1-8,15,23H,9-14H2,(H,24,28)
InChIKeyCKHGPVKZNGZVBM-UHFFFAOYSA-N
MW405.53 g/mol
LogP3.33
Rot. Bonds4

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

2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24956256) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24956256
Molecular FormulaC22H23N5OS
Molecular Weight405.53 g/mol
Exact Mass405.16
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1
InChIInChI=1S/C22H23N5OS/c28-21(24-18-7-3-4-8-20(18)26-11-9-23-10-12-26)19-15-29-22(25-19)27-13-16-5-1-2-6-17(16)14-27/h1-8,15,23H,9-14H2,(H,24,28)
InChIKeyCKHGPVKZNGZVBM-UHFFFAOYSA-N
XLogP3.33
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 24956256) is 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccccc3C2)n1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is CKHGPVKZNGZVBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c28-21(24-18-7-3-4-8-20(18)26-11-9-23-10-12-26)19-15-29-22(25-19)27-13-16-5-1-2-6-17(16)14-27/h1-8,15,23H,9-14H2,(H,24,28).
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24956256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).