2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

C13H14BrN3O3S — CID 19178715

IUPAC2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCc1nnc(NC(=O)COc2ccc(Br)c(C)c2)s1
InChIInChI=1S/C13H14BrN3O3S/c1-8-5-9(3-4-10(8)14)20-6-11(18)15-13-17-16-12(21-13)7-19-2/h3-5H,6-7H2,1-2H3,(H,15,17,18)
InChIKeyJJIQFLOVVPNHNL-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.77
Rot. Bonds6

About 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 19178715) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID19178715
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCOCc1nnc(NC(=O)COc2ccc(Br)c(C)c2)s1
InChIInChI=1S/C13H14BrN3O3S/c1-8-5-9(3-4-10(8)14)20-6-11(18)15-13-17-16-12(21-13)7-19-2/h3-5H,6-7H2,1-2H3,(H,15,17,18)
InChIKeyJJIQFLOVVPNHNL-UHFFFAOYSA-N
XLogP2.77
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 733423
N-[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]-2-[4-[2-[[5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethoxy]phenoxy]acetamide
CID 11734868
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 19202995
N-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-2-(4-bromo-3-methylphenoxy)acetamide
CID 100636314
2-(4-bromo-3-methylphenoxy)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19172975
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(2-methyl-4-nitrophenoxy)acetamide
CID 1406712
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenoxy]acetamide
CID 46266527
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methoxyphenyl)acetamide
CID 35540738
2-(4-chloro-3-methylphenoxy)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 16551051
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
2-(2-tert-butylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 733445

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 19178715) is 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is COCc1nnc(NC(=O)COc2ccc(Br)c(C)c2)s1.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JJIQFLOVVPNHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-8-5-9(3-4-10(8)14)20-6-11(18)15-13-17-16-12(21-13)7-19-2/h3-5H,6-7H2,1-2H3,(H,15,17,18).
What are the key properties of 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 372.24 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 19178715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).