2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde

C21H28N2OS — CID 155028187

IUPAC2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde
SMILESCc1ccc(CN(CCC2CCCCC2)c2nc(C=O)c(C)s2)cc1
InChIInChI=1S/C21H28N2OS/c1-16-8-10-19(11-9-16)14-23(13-12-18-6-4-3-5-7-18)21-22-20(15-24)17(2)25-21/h8-11,15,18H,3-7,12-14H2,1-2H3
InChIKeyQXNSCOKLGNBKGN-UHFFFAOYSA-N
MW356.54 g/mol
LogP5.55
Rot. Bonds7

About 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde

2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde (PubChem CID 155028187) has the molecular formula C21H28N2OS and a molecular weight of 356.54 g/mol. Its IUPAC name is 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde.

Molecular Properties

Compound Name2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde
PubChem CID155028187
Molecular FormulaC21H28N2OS
Molecular Weight356.54 g/mol
Exact Mass356.19
IUPAC Name2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde
SMILESCc1ccc(CN(CCC2CCCCC2)c2nc(C=O)c(C)s2)cc1
InChIInChI=1S/C21H28N2OS/c1-16-8-10-19(11-9-16)14-23(13-12-18-6-4-3-5-7-18)21-22-20(15-24)17(2)25-21/h8-11,15,18H,3-7,12-14H2,1-2H3
InChIKeyQXNSCOKLGNBKGN-UHFFFAOYSA-N
XLogP5.55
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde?
The IUPAC name of 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde (CID 155028187) is 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde.
What is the SMILES notation for 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde?
The canonical SMILES for 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde is Cc1ccc(CN(CCC2CCCCC2)c2nc(C=O)c(C)s2)cc1.
What is the InChIKey of 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde?
The InChIKey is QXNSCOKLGNBKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2OS/c1-16-8-10-19(11-9-16)14-23(13-12-18-6-4-3-5-7-18)21-22-20(15-24)17(2)25-21/h8-11,15,18H,3-7,12-14H2,1-2H3.
What are the key properties of 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde?
2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde has a molecular weight of 356.54 g/mol, XLogP of 5.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyclohexylethyl-[(4-methylphenyl)methyl]amino]-5-methyl-1,3-thiazole-4-carbaldehyde is sourced from PubChem (CID 155028187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).