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

C13H20N2O2S — CID 107509111

IUPAC4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CCCC(C)CC2)sc1C=O
InChIInChI=1S/C13H20N2O2S/c1-10-4-3-6-15(7-5-10)13-14-11(9-17-2)12(8-16)18-13/h8,10H,3-7,9H2,1-2H3
InChIKeyKEWDSMCVDYFJJK-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.73
Rot. Bonds4

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

4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107509111) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
PubChem CID107509111
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N2CCCC(C)CC2)sc1C=O
InChIInChI=1S/C13H20N2O2S/c1-10-4-3-6-15(7-5-10)13-14-11(9-17-2)12(8-16)18-13/h8,10H,3-7,9H2,1-2H3
InChIKeyKEWDSMCVDYFJJK-UHFFFAOYSA-N
XLogP2.73
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508976
4-(methoxymethyl)-2-(2-methylpyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 107508919
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509017
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde
CID 63626495
2-(3,4-dimethylpyrrolidin-1-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509145
[4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazol-5-yl]methanamine
CID 107510397
2-(4-methylazepan-1-yl)-4-propan-2-yl-1,3-thiazole-5-carbaldehyde
CID 79393043
4-(methoxymethyl)-2-(2-methylmorpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 107508936
2-(2-azaspiro[4.4]nonan-2-yl)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 114279596
2-[4-(methoxymethyl)piperidin-1-yl]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 63979718
4-(methoxymethyl)-2-(4-methoxy-2-methylpiperidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 114221607
4-(methoxymethyl)-2-(3-methylmorpholin-4-yl)-1,3-thiazole-5-carbaldehyde
CID 107508974

Frequently Asked Questions

What is the IUPAC name of 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde (CID 107509111) is 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is COCc1nc(N2CCCC(C)CC2)sc1C=O.
What is the InChIKey of 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is KEWDSMCVDYFJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-10-4-3-6-15(7-5-10)13-14-11(9-17-2)12(8-16)18-13/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde?
4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 268.38 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methoxymethyl)-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107509111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).