N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide

C21H14F2N4O3S — CID 25282236

IUPACN-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C21H14F2N4O3S/c1-11-6-19(25-20(28)13-2-4-14(22)15(23)7-13)27(26-11)21-24-16(9-31-21)12-3-5-17-18(8-12)30-10-29-17/h2-9H,10H2,1H3,(H,25,28)
InChIKeyFGKAQYVJDOTRRE-UHFFFAOYSA-N
MW440.43 g/mol
LogP4.56
Rot. Bonds4

About N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide

N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide (PubChem CID 25282236) has the molecular formula C21H14F2N4O3S and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide
PubChem CID25282236
Molecular FormulaC21H14F2N4O3S
Molecular Weight440.43 g/mol
Exact Mass440.08
IUPAC NameN-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide
SMILESCc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1
InChIInChI=1S/C21H14F2N4O3S/c1-11-6-19(25-20(28)13-2-4-14(22)15(23)7-13)27(26-11)21-24-16(9-31-21)12-3-5-17-18(8-12)30-10-29-17/h2-9H,10H2,1H3,(H,25,28)
InChIKeyFGKAQYVJDOTRRE-UHFFFAOYSA-N
XLogP4.56
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-2-naphthalen-2-yloxyacetamide
CID 25282253
N-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]acetamide
CID 25281829
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-1,3-benzodioxole-5-carboxamide
CID 2370782
N-[2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 25282145
4-chloro-N-[5-methyl-2-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazol-3-yl]benzamide
CID 42109166
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methylsulfanylbenzamide
CID 7266948
3-(4-fluorophenyl)-N-[2-[4-(furan-2-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 90571163
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1H-indene-5-carboxamide
CID 24569739
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 60592478
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-pyrrol-1-ylbenzamide
CID 24569753

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide (CID 25282236) is N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide is Cc1cc(NC(=O)c2ccc(F)c(F)c2)n(-c2nc(-c3ccc4c(c3)OCO4)cs2)n1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
The InChIKey is FGKAQYVJDOTRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O3S/c1-11-6-19(25-20(28)13-2-4-14(22)15(23)7-13)27(26-11)21-24-16(9-31-21)12-3-5-17-18(8-12)30-10-29-17/h2-9H,10H2,1H3,(H,25,28).
What are the key properties of N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide?
N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide has a molecular weight of 440.43 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-methylpyrazol-3-yl]-3,4-difluorobenzamide is sourced from PubChem (CID 25282236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).