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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Related Compounds

CID 66840717
CID 66840717
CID 66841033
CID 66841033
CID 68431016
CID 68431016
CID 68431570
CID 68431570
CID 22481236
CID 22481236
CID 58214373
CID 58214373
CID 58214395
CID 58214395
CID 58214415
CID 58214415
CID 58214427
CID 58214427
CID 58214429
CID 58214429
CID 58214440
CID 58214440
CID 58214453
CID 58214453

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).