2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

C21H22N6OS — CID 24779782

IUPAC2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccncc3C2)n1
InChIInChI=1S/C21H22N6OS/c28-20(24-17-3-1-2-4-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-5-6-23-11-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28)
InChIKeyBLCNSEHILFIFIG-UHFFFAOYSA-N
MW406.52 g/mol
LogP2.72
Rot. Bonds4

About 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide

2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 24779782) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID24779782
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccncc3C2)n1
InChIInChI=1S/C21H22N6OS/c28-20(24-17-3-1-2-4-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-5-6-23-11-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28)
InChIKeyBLCNSEHILFIFIG-UHFFFAOYSA-N
XLogP2.72
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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(S)-1-(3-((4-(Piperidin-1-ylmethyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (10)
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(S)-1-(3-((4-((Dimethylamino)methyl)-6-(thiazolo[5,4-b]pyridin-2-ylamino)pyridin-2-yl)amino)pyrrolidin-1-yl)prop-2-en-1-one (11)
CID 124201738
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2-phenyl-1-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]propan-1-one
CID 49862239
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CID 49862241
[(1S,2S)-2-phenylcyclopropyl]-[(1R,5S)-6-[[(4-pyridin-2-yl-1,3-thiazol-2-yl)amino]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone
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3-[4-(2,4-dimethyl-1,3-thiazol-5-yl)phenyl]-8-[(3-methyl-2-pyridinyl)methyl]-1-(6-oxo-1H-pyrimidin-4-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 136069532
2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide (CID 24779782) is 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is O=C(Nc1ccccc1N1CCNCC1)c1csc(N2Cc3ccncc3C2)n1.
What is the InChIKey of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BLCNSEHILFIFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c28-20(24-17-3-1-2-4-19(17)26-9-7-22-8-10-26)18-14-29-21(25-18)27-12-15-5-6-23-11-16(15)13-27/h1-6,11,14,22H,7-10,12-13H2,(H,24,28).
What are the key properties of 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide?
2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 406.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24779782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).