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

C19H14BrFN2O3S — CID 30695106

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
SMILESCc1nc(NC(=O)c2ccc(Br)cc2F)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14BrFN2O3S/c1-10-17(7-11-2-5-15-16(6-11)26-9-25-15)27-19(22-10)23-18(24)13-4-3-12(20)8-14(13)21/h2-6,8H,7,9H2,1H3,(H,22,23,24)
InChIKeyLSRSJCZPFIGAJA-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.92
Rot. Bonds4

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

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide (PubChem CID 30695106) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
PubChem CID30695106
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
SMILESCc1nc(NC(=O)c2ccc(Br)cc2F)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14BrFN2O3S/c1-10-17(7-11-2-5-15-16(6-11)26-9-25-15)27-19(22-10)23-18(24)13-4-3-12(20)8-14(13)21/h2-6,8H,7,9H2,1H3,(H,22,23,24)
InChIKeyLSRSJCZPFIGAJA-UHFFFAOYSA-N
XLogP4.92
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.92
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-(trifluoromethyl)benzamide
CID 30732849
(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-(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]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
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-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2,4-difluorobenzamide
CID 509772
(3S,7aR)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302077
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
N-[5-[(3-bromophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-4-methylbenzamide
CID 43837141

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide (CID 30695106) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide is Cc1nc(NC(=O)c2ccc(Br)cc2F)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide?
The InChIKey is LSRSJCZPFIGAJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c1-10-17(7-11-2-5-15-16(6-11)26-9-25-15)27-19(22-10)23-18(24)13-4-3-12(20)8-14(13)21/h2-6,8H,7,9H2,1H3,(H,22,23,24).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide has a molecular weight of 449.30 g/mol, XLogP of 4.92, 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-bromo-2-fluorobenzamide is sourced from PubChem (CID 30695106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).