N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

C18H22ClN3OS — CID 58214375

IUPACN'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(C3(Cl)CC3)cs2)cc1C
InChIInChI=1S/C18H22ClN3OS/c1-5-22(4)11-20-14-8-13(3)15(9-12(14)2)23-17-21-16(10-24-17)18(19)6-7-18/h8-11H,5-7H2,1-4H3/b20-11+
InChIKeyMCIGYMKGPIVLNA-RGVLZGJSSA-N
MW363.91 g/mol
LogP5.39
Rot. Bonds6

About N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide

N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (PubChem CID 58214375) has the molecular formula C18H22ClN3OS and a molecular weight of 363.91 g/mol. Its IUPAC name is N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
PubChem CID58214375
Molecular FormulaC18H22ClN3OS
Molecular Weight363.91 g/mol
Exact Mass363.12
IUPAC NameN'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide
SMILESCCN(C)/C=N/c1cc(C)c(Oc2nc(C3(Cl)CC3)cs2)cc1C
InChIInChI=1S/C18H22ClN3OS/c1-5-22(4)11-20-14-8-13(3)15(9-12(14)2)23-17-21-16(10-24-17)18(19)6-7-18/h8-11H,5-7H2,1-4H3/b20-11+
InChIKeyMCIGYMKGPIVLNA-RGVLZGJSSA-N
XLogP5.39
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.91
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The IUPAC name of N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide (CID 58214375) is N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide.
What is the SMILES notation for N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The canonical SMILES for N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is CCN(C)/C=N/c1cc(C)c(Oc2nc(C3(Cl)CC3)cs2)cc1C.
What is the InChIKey of N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
The InChIKey is MCIGYMKGPIVLNA-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H22ClN3OS/c1-5-22(4)11-20-14-8-13(3)15(9-12(14)2)23-17-21-16(10-24-17)18(19)6-7-18/h8-11H,5-7H2,1-4H3/b20-11+.
What are the key properties of N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide?
N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide has a molecular weight of 363.91 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(1-chlorocyclopropyl)-1,3-thiazol-2-yl]oxy]-2,5-dimethylphenyl]-N-ethyl-N-methylmethanimidamide is sourced from PubChem (CID 58214375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).