2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

C21H19F3N4OS — CID 23605822

IUPAC2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESCN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4ccccc4)cs3)c(F)c2F)CC1
InChIInChI=1S/C21H19F3N4OS/c1-27-7-9-28(10-8-27)19-15(22)11-14(17(23)18(19)24)20(29)26-21-25-16(12-30-21)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,25,26,29)
InChIKeyCPSBKGYEASGYBK-UHFFFAOYSA-N
MW432.47 g/mol
LogP4.23
Rot. Bonds4

About 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (PubChem CID 23605822) has the molecular formula C21H19F3N4OS and a molecular weight of 432.47 g/mol. Its IUPAC name is 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
PubChem CID23605822
Molecular FormulaC21H19F3N4OS
Molecular Weight432.47 g/mol
Exact Mass432.12
IUPAC Name2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESCN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4ccccc4)cs3)c(F)c2F)CC1
InChIInChI=1S/C21H19F3N4OS/c1-27-7-9-28(10-8-27)19-15(22)11-14(17(23)18(19)24)20(29)26-21-25-16(12-30-21)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,25,26,29)
InChIKeyCPSBKGYEASGYBK-UHFFFAOYSA-N
XLogP4.23
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-2,3,4,5-tetrafluorobenzamide
CID 4637733
4-bromo-2-fluoro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 26687571
2-methyl-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 576996
4-methyl-N-(4-phenyl-1,3-thiazol-2-yl)piperazine-1-carbothioamide
CID 54455435
2-fluoro-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4089252
2-fluoro-N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]benzamide
CID 36539454
1-methyl-3-N,5-N-bis(4-phenyl-1,3-thiazol-2-yl)pyrazole-3,5-dicarboxamide
CID 44824119
2-methylsulfanyl-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41154127
2,3,4,5-tetrafluoro-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16550455
N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]-2-iodobenzamide
CID 16910414
2-fluoro-N-[4-(4-methylpiperazine-1-carbonyl)-1,3-thiazol-2-yl]benzamide
CID 46114250
1,3-bis(4-phenyl-1,3-thiazol-2-yl)urea
CID 13089293

Frequently Asked Questions

What is the IUPAC name of 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (CID 23605822) is 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is CN1CCN(c2c(F)cc(C(=O)Nc3nc(-c4ccccc4)cs3)c(F)c2F)CC1.
What is the InChIKey of 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is CPSBKGYEASGYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4OS/c1-27-7-9-28(10-8-27)19-15(22)11-14(17(23)18(19)24)20(29)26-21-25-16(12-30-21)13-5-3-2-4-6-13/h2-6,11-12H,7-10H2,1H3,(H,25,26,29).
What are the key properties of 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 432.47 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trifluoro-4-(4-methylpiperazin-1-yl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 23605822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).