N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide

C17H22BrN5O3S — CID 42921013

IUPACN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1CC1CCCO1
InChIInChI=1S/C17H22BrN5O3S/c1-22(8-10-26-14-6-4-13(18)5-7-14)16(24)12-27-17-19-20-21-23(17)11-15-3-2-9-25-15/h4-7,15H,2-3,8-12H2,1H3
InChIKeyNKDDKMDXDFQXLC-UHFFFAOYSA-N
MW456.37 g/mol
LogP2.24
Rot. Bonds9

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

N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (PubChem CID 42921013) has the molecular formula C17H22BrN5O3S and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
PubChem CID42921013
Molecular FormulaC17H22BrN5O3S
Molecular Weight456.37 g/mol
Exact Mass455.06
IUPAC NameN-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
SMILESCN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1CC1CCCO1
InChIInChI=1S/C17H22BrN5O3S/c1-22(8-10-26-14-6-4-13(18)5-7-14)16(24)12-27-17-19-20-21-23(17)11-15-3-2-9-25-15/h4-7,15H,2-3,8-12H2,1H3
InChIKeyNKDDKMDXDFQXLC-UHFFFAOYSA-N
XLogP2.24
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzhydryl-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46672976
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-2-[[5-morpholin-4-yl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 24601745
N-ethyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 55442214
2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanyl-1-(4-propan-2-yloxyphenyl)ethanone
CID 52511255
N-[2-(4-bromophenoxy)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 37284762
N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 51259223
N-[(4-methoxyphenyl)carbamoyl]-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 46640592
N-(methylcarbamoyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 9388365
N-[2-(4-methoxyphenyl)ethyl]-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylacetamide
CID 51561653
N-(2,6-dimethylphenyl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide
CID 51259079
1-(azepan-1-yl)-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 127667265
3-[2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylethoxy]benzonitrile
CID 60517871

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The IUPAC name of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide (CID 42921013) is N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide.
What is the SMILES notation for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The canonical SMILES for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is CN(CCOc1ccc(Br)cc1)C(=O)CSc1nnnn1CC1CCCO1.
What is the InChIKey of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
The InChIKey is NKDDKMDXDFQXLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN5O3S/c1-22(8-10-26-14-6-4-13(18)5-7-14)16(24)12-27-17-19-20-21-23(17)11-15-3-2-9-25-15/h4-7,15H,2-3,8-12H2,1H3.
What are the key properties of N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide?
N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide has a molecular weight of 456.37 g/mol, XLogP of 2.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromophenoxy)ethyl]-N-methyl-2-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]sulfanylacetamide is sourced from PubChem (CID 42921013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).