2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide

C19H18BrN3O4S — CID 108771056

IUPAC2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2csc(-c3ccncc3)n2)c(Br)c(OC)c1OC
InChIInChI=1S/C19H18BrN3O4S/c1-25-14-8-13(15(20)17(27-3)16(14)26-2)18(24)22-9-12-10-28-19(23-12)11-4-6-21-7-5-11/h4-8,10H,9H2,1-3H3,(H,22,24)
InChIKeySJZZUHCSJTVRLV-UHFFFAOYSA-N
MW464.34 g/mol
LogP3.92
Rot. Bonds7

About 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide

2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide (PubChem CID 108771056) has the molecular formula C19H18BrN3O4S and a molecular weight of 464.34 g/mol. Its IUPAC name is 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide.

Molecular Properties

Compound Name2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
PubChem CID108771056
Molecular FormulaC19H18BrN3O4S
Molecular Weight464.34 g/mol
Exact Mass463.02
IUPAC Name2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
SMILESCOc1cc(C(=O)NCc2csc(-c3ccncc3)n2)c(Br)c(OC)c1OC
InChIInChI=1S/C19H18BrN3O4S/c1-25-14-8-13(15(20)17(27-3)16(14)26-2)18(24)22-9-12-10-28-19(23-12)11-4-6-21-7-5-11/h4-8,10H,9H2,1-3H3,(H,22,24)
InChIKeySJZZUHCSJTVRLV-UHFFFAOYSA-N
XLogP3.92
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,4,5-trimethoxy-N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613096
4-(4-methoxyphenyl)-4-oxo-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]butanamide
CID 108749253
N-[(2-methoxyphenyl)methyl]-3-(2-pyridin-4-yl-1,3-thiazol-4-yl)propanamide
CID 110329998
2,2-dimethyl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]propanamide
CID 108749201
[4-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylcarbamoyl]phenyl] acetate
CID 108749134
2-(3,4-dimethylphenoxy)-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108771132
2,4-dichloro-N-[2-oxo-2-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methylamino]ethyl]benzamide
CID 108771045
3-chloro-4-methoxy-N-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]benzamide
CID 23613074
2-naphthalen-1-yl-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]acetamide
CID 108749285
4-butoxy-3-ethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide
CID 108771163
N-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-6-oxo-1H-pyrimidine-4-carboxamide
CID 136666393
4-ethoxy-3-methoxy-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 86915402

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide?
The IUPAC name of 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide (CID 108771056) is 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide.
What is the SMILES notation for 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide?
The canonical SMILES for 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide is COc1cc(C(=O)NCc2csc(-c3ccncc3)n2)c(Br)c(OC)c1OC.
What is the InChIKey of 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide?
The InChIKey is SJZZUHCSJTVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O4S/c1-25-14-8-13(15(20)17(27-3)16(14)26-2)18(24)22-9-12-10-28-19(23-12)11-4-6-21-7-5-11/h4-8,10H,9H2,1-3H3,(H,22,24).
What are the key properties of 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide?
2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide has a molecular weight of 464.34 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5-trimethoxy-N-[(2-pyridin-4-yl-1,3-thiazol-4-yl)methyl]benzamide is sourced from PubChem (CID 108771056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).