2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

C14H22N2OS — CID 79393043

IUPAC2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC1CCCN(c2nc(C(C)C)c(C=O)s2)CC1
InChIInChI=1S/C14H22N2OS/c1-10(2)13-12(9-17)18-14(15-13)16-7-4-5-11(3)6-8-16/h9-11H,4-8H2,1-3H3
InChIKeyVLMAHROPGLKLTC-UHFFFAOYSA-N
MW266.41 g/mol
LogP3.71
Rot. Bonds3

About 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde

2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (PubChem CID 79393043) has the molecular formula C14H22N2OS and a molecular weight of 266.41 g/mol. Its IUPAC name is 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
PubChem CID79393043
Molecular FormulaC14H22N2OS
Molecular Weight266.41 g/mol
Exact Mass266.15
IUPAC Name2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
SMILESCC1CCCN(c2nc(C(C)C)c(C=O)s2)CC1
InChIInChI=1S/C14H22N2OS/c1-10(2)13-12(9-17)18-14(15-13)16-7-4-5-11(3)6-8-16/h9-11H,4-8H2,1-3H3
InChIKeyVLMAHROPGLKLTC-UHFFFAOYSA-N
XLogP3.71
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63626495
2-(4-methylsulfanylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 114238461
4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107509111
2-(3-tert-butylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 113419190
4-propan-2-yl-2-(4-propan-2-ylpiperazin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 79393172
N-[[2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]ethanamine
CID 79393593
2-(3-piperidin-1-ylpyrrolidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79396667
2-(3,3-dimethylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79392698
[2-(4-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methanethiol
CID 82435654
2-methyl-N-[[2-(4-methylpiperidin-1-yl)-4-propan-2-yl-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 79381275
2-(2-ethylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 104692508
2-(2,2-dimethylmorpholin-4-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79392687

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde (CID 79393043) is 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is CC1CCCN(c2nc(C(C)C)c(C=O)s2)CC1.
What is the InChIKey of 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
The InChIKey is VLMAHROPGLKLTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2OS/c1-10(2)13-12(9-17)18-14(15-13)16-7-4-5-11(3)6-8-16/h9-11H,4-8H2,1-3H3.
What are the key properties of 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde?
2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde has a molecular weight of 266.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 79393043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).