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

C23H23F3N6O2S — CID 71060832

IUPAC5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4C(F)(F)F)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H23F3N6O2S/c1-31-8-10-32(11-9-31)13-14-2-4-15(5-3-14)20(34)30-22-18(19(27)33)29-21(35-22)16-6-7-28-12-17(16)23(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,33)(H,30,34)
InChIKeyGJYIXAOSGFOKFB-UHFFFAOYSA-N
MW504.54 g/mol
LogP3.32
Rot. Bonds6

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

5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide (PubChem CID 71060832) has the molecular formula C23H23F3N6O2S and a molecular weight of 504.54 g/mol. Its IUPAC name is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
PubChem CID71060832
Molecular FormulaC23H23F3N6O2S
Molecular Weight504.54 g/mol
Exact Mass504.16
IUPAC Name5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide
SMILESCN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4C(F)(F)F)nc3C(N)=O)cc2)CC1
InChIInChI=1S/C23H23F3N6O2S/c1-31-8-10-32(11-9-31)13-14-2-4-15(5-3-14)20(34)30-22-18(19(27)33)29-21(35-22)16-6-7-28-12-17(16)23(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,33)(H,30,34)
InChIKeyGJYIXAOSGFOKFB-UHFFFAOYSA-N
XLogP3.32
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.32
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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide (CID 71060832) is 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide is CN1CCN(Cc2ccc(C(=O)Nc3sc(-c4ccncc4C(F)(F)F)nc3C(N)=O)cc2)CC1.
What is the InChIKey of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide?
The InChIKey is GJYIXAOSGFOKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2S/c1-31-8-10-32(11-9-31)13-14-2-4-15(5-3-14)20(34)30-22-18(19(27)33)29-21(35-22)16-6-7-28-12-17(16)23(24,25)26/h2-7,12H,8-11,13H2,1H3,(H2,27,33)(H,30,34).
What are the key properties of 5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide?
5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]-2-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide has a molecular weight of 504.54 g/mol, XLogP of 3.32, 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-[3-(trifluoromethyl)-4-pyridinyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 71060832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).