3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide

C26H23BrN2O3S — CID 17021122

IUPAC3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1COc1ccccc1Br
InChIInChI=1S/C26H23BrN2O3S/c1-16-8-10-18(11-9-16)24-17(2)33-26(28-24)29-25(30)19-12-13-22(31-3)20(14-19)15-32-23-7-5-4-6-21(23)27/h4-14H,15H2,1-3H3,(H,28,29,30)
InChIKeyDHPHPHMTYRBFNC-UHFFFAOYSA-N
MW523.45 g/mol
LogP7.03
Rot. Bonds7

About 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide

3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 17021122) has the molecular formula C26H23BrN2O3S and a molecular weight of 523.45 g/mol. Its IUPAC name is 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID17021122
Molecular FormulaC26H23BrN2O3S
Molecular Weight523.45 g/mol
Exact Mass522.06
IUPAC Name3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1COc1ccccc1Br
InChIInChI=1S/C26H23BrN2O3S/c1-16-8-10-18(11-9-16)24-17(2)33-26(28-24)29-25(30)19-12-13-22(31-3)20(14-19)15-32-23-7-5-4-6-21(23)27/h4-14H,15H2,1-3H3,(H,28,29,30)
InChIKeyDHPHPHMTYRBFNC-UHFFFAOYSA-N
XLogP7.03
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.45
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-methoxy-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 1136044
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-methoxy-4-methylbenzamide
CID 18224890
2,6-dimethoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 1147007
2-(2-methoxyphenoxy)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19172973
N-[4-(3,4-dimethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 1347169
N-(2-acetyl-4,5-dimethoxyphenyl)-3-[(2-bromophenoxy)methyl]-4-methoxybenzamide
CID 997491
2-(2-bromophenoxy)-N-[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 19196888
3-[(2-bromophenoxy)methyl]-N-(5-chloro-1H-indol-2-yl)-4-methoxybenzamide
CID 4773490
3,4-dimethyl-N-(5-methyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 868794
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)propanamide
CID 18205401
4-fluoro-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 880470
N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethoxybenzamide
CID 3540513

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide (CID 17021122) is 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc(-c3ccc(C)cc3)c(C)s2)cc1COc1ccccc1Br.
What is the InChIKey of 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is DHPHPHMTYRBFNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O3S/c1-16-8-10-18(11-9-16)24-17(2)33-26(28-24)29-25(30)19-12-13-22(31-3)20(14-19)15-32-23-7-5-4-6-21(23)27/h4-14H,15H2,1-3H3,(H,28,29,30).
What are the key properties of 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide?
3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 523.45 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenoxy)methyl]-4-methoxy-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 17021122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).