2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine

C23H34ClN3O2S — CID 145326750

IUPAC2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine
SMILESCCONC.Cc1sc(N(CCc2ccc(Cl)cc2)CC2CCCCC2)nc1C=O
InChIInChI=1S/C20H25ClN2OS.C3H9NO/c1-15-19(14-24)22-20(25-15)23(13-17-5-3-2-4-6-17)12-11-16-7-9-18(21)10-8-16;1-3-5-4-2/h7-10,14,17H,2-6,11-13H2,1H3;4H,3H2,1-2H3
InChIKeyFLUPYYWNZWNQLN-UHFFFAOYSA-N
MW452.06 g/mol
LogP5.70
Rot. Bonds9

About 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine

2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine (PubChem CID 145326750) has the molecular formula C23H34ClN3O2S and a molecular weight of 452.06 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine
PubChem CID145326750
Molecular FormulaC23H34ClN3O2S
Molecular Weight452.06 g/mol
Exact Mass451.21
IUPAC Name2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine
SMILESCCONC.Cc1sc(N(CCc2ccc(Cl)cc2)CC2CCCCC2)nc1C=O
InChIInChI=1S/C20H25ClN2OS.C3H9NO/c1-15-19(14-24)22-20(25-15)23(13-17-5-3-2-4-6-17)12-11-16-7-9-18(21)10-8-16;1-3-5-4-2/h7-10,14,17H,2-6,11-13H2,1H3;4H,3H2,1-2H3
InChIKeyFLUPYYWNZWNQLN-UHFFFAOYSA-N
XLogP5.70
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.06
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine?
The IUPAC name of 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine (CID 145326750) is 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine.
What is the SMILES notation for 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine?
The canonical SMILES for 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine is CCONC.Cc1sc(N(CCc2ccc(Cl)cc2)CC2CCCCC2)nc1C=O.
What is the InChIKey of 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine?
The InChIKey is FLUPYYWNZWNQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2OS.C3H9NO/c1-15-19(14-24)22-20(25-15)23(13-17-5-3-2-4-6-17)12-11-16-7-9-18(21)10-8-16;1-3-5-4-2/h7-10,14,17H,2-6,11-13H2,1H3;4H,3H2,1-2H3.
What are the key properties of 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine?
2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine has a molecular weight of 452.06 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)ethyl-(cyclohexylmethyl)amino]-5-methyl-1,3-thiazole-4-carbaldehyde;N-ethoxymethanamine is sourced from PubChem (CID 145326750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).