N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

C17H19N5OS — CID 168618652

IUPACN-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCCOc1ccc(C=NNc2nc(C)cs2)cc1Cn1cccn1
InChIInChI=1S/C17H19N5OS/c1-3-23-16-6-5-14(9-15(16)11-22-8-4-7-19-22)10-18-21-17-20-13(2)12-24-17/h4-10,12H,3,11H2,1-2H3,(H,20,21)
InChIKeyQKCOCDCIXGXIAO-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.54
Rot. Bonds7

About N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine

N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (PubChem CID 168618652) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
PubChem CID168618652
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC NameN-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
SMILESCCOc1ccc(C=NNc2nc(C)cs2)cc1Cn1cccn1
InChIInChI=1S/C17H19N5OS/c1-3-23-16-6-5-14(9-15(16)11-22-8-4-7-19-22)10-18-21-17-20-13(2)12-24-17/h4-10,12H,3,11H2,1-2H3,(H,20,21)
InChIKeyQKCOCDCIXGXIAO-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 5348565
ethyl 2-[2-[2-[[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624434
N-[(4-ethoxy-3,5-dimethylphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617223
N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 40548174
ethyl 2-[2-[2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168624521
N-[(4-ethoxy-3-methylphenyl)methylideneamino]-4-phenyl-1,3-thiazol-2-amine
CID 168577238
ethyl 4-[2-methoxy-5-[[(4-methyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]phenoxy]butanoate
CID 168618726
4-methyl-N-[(4-methyl-3-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 168617551
N-[[2-ethoxy-5-(trifluoromethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168619137
N-[(4-hexoxy-3-methoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617952
N-[[3-[(4-bromophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168617598
ethyl 2-[2-[2-[[2-(pyrazol-1-ylmethyl)phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623957

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine (CID 168618652) is N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is CCOc1ccc(C=NNc2nc(C)cs2)cc1Cn1cccn1.
What is the InChIKey of N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is QKCOCDCIXGXIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-3-23-16-6-5-14(9-15(16)11-22-8-4-7-19-22)10-18-21-17-20-13(2)12-24-17/h4-10,12H,3,11H2,1-2H3,(H,20,21).
What are the key properties of N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine?
N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 341.44 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-ethoxy-3-(pyrazol-1-ylmethyl)phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 168618652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).