5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

C22H24N6O2S — CID 71060794

IUPAC5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H24N6O2S/c1-27-10-12-28(13-11-27)14-15-2-4-16(5-3-15)20(30)26-22-18(19(23)29)25-21(31-22)17-6-8-24-9-7-17/h2-9H,10-14H2,1H3,(H2,23,29)(H,26,30)
InChIKeyJQSSJNGHYKCXQI-UHFFFAOYSA-N
MW436.54 g/mol
LogP2.30
Rot. Bonds6

About 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide

5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (PubChem CID 71060794) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
PubChem CID71060794
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C22H24N6O2S/c1-27-10-12-28(13-11-27)14-15-2-4-16(5-3-15)20(30)26-22-18(19(23)29)25-21(31-22)17-6-8-24-9-7-17/h2-9H,10-14H2,1H3,(H2,23,29)(H,26,30)
InChIKeyJQSSJNGHYKCXQI-UHFFFAOYSA-N
XLogP2.30
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide (CID 71060794) is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
The InChIKey is JQSSJNGHYKCXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-27-10-12-28(13-11-27)14-15-2-4-16(5-3-15)20(30)26-22-18(19(23)29)25-21(31-22)17-6-8-24-9-7-17/h2-9H,10-14H2,1H3,(H2,23,29)(H,26,30).
What are the key properties of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide?
5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide has a molecular weight of 436.54 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).