N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide

C20H15F3N2O3S — CID 30732849

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(C(F)(F)F)cc2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15F3N2O3S/c1-11-17(9-12-2-7-15-16(8-12)28-10-27-15)29-19(24-11)25-18(26)13-3-5-14(6-4-13)20(21,22)23/h2-8H,9-10H2,1H3,(H,24,25,26)
InChIKeyHTMKQZWCEXADJB-UHFFFAOYSA-N
MW420.41 g/mol
LogP5.04
Rot. Bonds4

About N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide (PubChem CID 30732849) has the molecular formula C20H15F3N2O3S and a molecular weight of 420.41 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
PubChem CID30732849
Molecular FormulaC20H15F3N2O3S
Molecular Weight420.41 g/mol
Exact Mass420.08
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
SMILESCc1nc(NC(=O)c2ccc(C(F)(F)F)cc2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C20H15F3N2O3S/c1-11-17(9-12-2-7-15-16(8-12)28-10-27-15)29-19(24-11)25-18(26)13-3-5-14(6-4-13)20(21,22)23/h2-8H,9-10H2,1H3,(H,24,25,26)
InChIKeyHTMKQZWCEXADJB-UHFFFAOYSA-N
XLogP5.04
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-chloro-3-(methylsulfamoyl)benzamide
CID 30695159
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 30695106
N-[4-methyl-5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]benzamide
CID 43836442
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
CID 29427798
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
CID 24658343
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
4-chloro-N-[5-[(4-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]benzamide
CID 43836537
N-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30695153
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 30695111
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836881
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide (CID 30732849) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide is Cc1nc(NC(=O)c2ccc(C(F)(F)F)cc2)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is HTMKQZWCEXADJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O3S/c1-11-17(9-12-2-7-15-16(8-12)28-10-27-15)29-19(24-11)25-18(26)13-3-5-14(6-4-13)20(21,22)23/h2-8H,9-10H2,1H3,(H,24,25,26).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 420.41 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 30732849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).