N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

C20H18BrFN2O3S — CID 55900094

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCc3cc(F)ccc3Br)s2)cc1OC
InChIInChI=1S/C20H18BrFN2O3S/c1-11-18(19(25)23-10-13-8-14(22)5-6-15(13)21)28-20(24-11)12-4-7-16(26-2)17(9-12)27-3/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyKWMQHLASUUEMNJ-UHFFFAOYSA-N
MW465.34 g/mol
LogP4.97
Rot. Bonds6

About N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55900094) has the molecular formula C20H18BrFN2O3S and a molecular weight of 465.34 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55900094
Molecular FormulaC20H18BrFN2O3S
Molecular Weight465.34 g/mol
Exact Mass464.02
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(-c2nc(C)c(C(=O)NCc3cc(F)ccc3Br)s2)cc1OC
InChIInChI=1S/C20H18BrFN2O3S/c1-11-18(19(25)23-10-13-8-14(22)5-6-15(13)21)28-20(24-11)12-4-7-16(26-2)17(9-12)27-3/h4-9H,10H2,1-3H3,(H,23,25)
InChIKeyKWMQHLASUUEMNJ-UHFFFAOYSA-N
XLogP4.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[[4-(methoxymethyl)phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55615027
N-[(2R)-3-(2,4-difluorophenyl)-2-hydroxypropyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 97306541
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyquinolin-4-yl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 166214618
3-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250022
2-(3,4-dimethoxyphenyl)-4-methyl-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]-1,3-thiazole-5-carboxamide
CID 56557715
2-(4-fluorophenyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 9400718
2-(3,4-dimethoxyphenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55561095
N-(3-aminobutyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 119498037
5-[[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]pentanoic acid
CID 119234990
2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 9092442
N-(2,6-difluorophenyl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 134044579
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-fluoro-6-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42568657

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 55900094) is N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(-c2nc(C)c(C(=O)NCc3cc(F)ccc3Br)s2)cc1OC.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KWMQHLASUUEMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrFN2O3S/c1-11-18(19(25)23-10-13-8-14(22)5-6-15(13)21)28-20(24-11)12-4-7-16(26-2)17(9-12)27-3/h4-9H,10H2,1-3H3,(H,23,25).
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55900094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).