N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide

C13H16BrN5O2S — CID 8564608

IUPACN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C
InChIInChI=1S/C13H16BrN5O2S/c1-18(7-8-21-11-5-3-10(14)4-6-11)12(20)9-22-13-15-16-17-19(13)2/h3-6H,7-9H2,1-2H3
InChIKeyOXWGZYOQURZNOM-UHFFFAOYSA-N
MW386.28 g/mol
LogP1.60
Rot. Bonds7

About N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide

N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide (PubChem CID 8564608) has the molecular formula C13H16BrN5O2S and a molecular weight of 386.28 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
PubChem CID8564608
Molecular FormulaC13H16BrN5O2S
Molecular Weight386.28 g/mol
Exact Mass385.02
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C
InChIInChI=1S/C13H16BrN5O2S/c1-18(7-8-21-11-5-3-10(14)4-6-11)12(20)9-22-13-15-16-17-19(13)2/h3-6H,7-9H2,1-2H3
InChIKeyOXWGZYOQURZNOM-UHFFFAOYSA-N
XLogP1.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.28
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylacetamide
CID 31406855
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-[2-(4-fluorophenoxy)ethyl]-N-methylacetamide
CID 39683824
5-[2-(4-Bromophenoxy)ethylsulfanyl]-1-methyltetrazole
CID 2479175
2-(4-bromophenoxy)-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]acetohydrazide
CID 2563511
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 39968636
N-[2-(4-bromophenoxy)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 40741295
N-[2-(4-bromophenoxy)ethyl]-2-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 51134497
2-[[5-[(4-Bromophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1163685
2-[[5-[(4-Bromophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4063571
N-[2-(4-bromophenoxy)ethyl]-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-methylacetamide
CID 8164765
2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-bromophenoxy)ethyl]-N-methylacetamide
CID 8410775
2-(1-methyltetrazol-5-yl)sulfanyl-N-(2-phenoxyethyl)acetamide
CID 8515097

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide (CID 8564608) is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide is CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1C.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
The InChIKey is OXWGZYOQURZNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5O2S/c1-18(7-8-21-11-5-3-10(14)4-6-11)12(20)9-22-13-15-16-17-19(13)2/h3-6H,7-9H2,1-2H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide?
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide has a molecular weight of 386.28 g/mol, XLogP of 1.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-(1-methyltetrazol-5-yl)sulfanylacetamide is sourced from PubChem (CID 8564608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).