2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde

C19H26N2O2S — CID 90213651

IUPAC2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(CC)c1nc(-c2c(C)cc(CO)cc2C)c(C=O)s1
InChIInChI=1S/C19H26N2O2S/c1-5-7-8-21(6-2)19-20-18(16(12-23)24-19)17-13(3)9-15(11-22)10-14(17)4/h9-10,12,22H,5-8,11H2,1-4H3
InChIKeyHZCAMPBPQRSXGF-UHFFFAOYSA-N
MW346.50 g/mol
LogP4.36
Rot. Bonds8

About 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde

2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde (PubChem CID 90213651) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde
PubChem CID90213651
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(CC)c1nc(-c2c(C)cc(CO)cc2C)c(C=O)s1
InChIInChI=1S/C19H26N2O2S/c1-5-7-8-21(6-2)19-20-18(16(12-23)24-19)17-13(3)9-15(11-22)10-14(17)4/h9-10,12,22H,5-8,11H2,1-4H3
InChIKeyHZCAMPBPQRSXGF-UHFFFAOYSA-N
XLogP4.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde (CID 90213651) is 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde is CCCCN(CC)c1nc(-c2c(C)cc(CO)cc2C)c(C=O)s1.
What is the InChIKey of 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde?
The InChIKey is HZCAMPBPQRSXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-5-7-8-21(6-2)19-20-18(16(12-23)24-19)17-13(3)9-15(11-22)10-14(17)4/h9-10,12,22H,5-8,11H2,1-4H3.
What are the key properties of 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde?
2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde has a molecular weight of 346.50 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(ethyl)amino]-4-[4-(hydroxymethyl)-2,6-dimethylphenyl]-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 90213651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).