N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide

C17H20ClN3O2S — CID 55439817

IUPACN-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1cc(C)nc(SCC(=O)N(C)CCOc2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-12-9-13(2)20-17(19-12)24-11-16(22)21(3)7-8-23-15-6-4-5-14(18)10-15/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyFRIHGJXENVRBRK-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.38
Rot. Bonds7

About N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide

N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide (PubChem CID 55439817) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide.

Molecular Properties

Compound NameN-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
PubChem CID55439817
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC NameN-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide
SMILESCc1cc(C)nc(SCC(=O)N(C)CCOc2cccc(Cl)c2)n1
InChIInChI=1S/C17H20ClN3O2S/c1-12-9-13(2)20-17(19-12)24-11-16(22)21(3)7-8-23-15-6-4-5-14(18)10-15/h4-6,9-10H,7-8,11H2,1-3H3
InChIKeyFRIHGJXENVRBRK-UHFFFAOYSA-N
XLogP3.38
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-N-[2-(3-chlorophenoxy)ethyl]-N-methylpyridine-4-carboxamide
CID 78819673
5-[2-(3-chlorophenoxy)ethyl-methylamino]-5-oxopentanoic acid
CID 60954113
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyltetrazol-1-yl)propanamide
CID 131936026
N-[2-(3-chlorophenoxy)ethyl]-N-methyl-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 31643906
N-[2-(3-chlorophenoxy)ethyl]-N-methylprop-2-enamide
CID 60953888
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(3-chlorophenoxy)ethyl]-N-methylacetamide
CID 18119786
5-amino-N-[2-(3-chlorophenoxy)ethyl]-N,4-dimethylpentanamide
CID 82011724
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
3-amino-N-[3-(3-chlorophenoxy)propyl]-N-methylpropanamide;hydrochloride
CID 119298305
3-chloro-N-[2-(3-chlorophenoxy)ethyl]-N,2-dimethylpropanamide
CID 55110390
N-[2-(3-chlorophenoxy)ethyl]-N-methylquinoxaline-2-carboxamide
CID 31643907
N-[2-(3-chlorophenoxy)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 27446793

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
The IUPAC name of N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide (CID 55439817) is N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide.
What is the SMILES notation for N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
The canonical SMILES for N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide is Cc1cc(C)nc(SCC(=O)N(C)CCOc2cccc(Cl)c2)n1.
What is the InChIKey of N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
The InChIKey is FRIHGJXENVRBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-12-9-13(2)20-17(19-12)24-11-16(22)21(3)7-8-23-15-6-4-5-14(18)10-15/h4-6,9-10H,7-8,11H2,1-3H3.
What are the key properties of N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide?
N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide has a molecular weight of 365.89 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chlorophenoxy)ethyl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-methylacetamide is sourced from PubChem (CID 55439817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).