2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

C14H22N2O2S — CID 107508985

IUPAC2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N(C)C2CCCCCC2)sc1C=O
InChIInChI=1S/C14H22N2O2S/c1-16(11-7-5-3-4-6-8-11)14-15-12(10-18-2)13(9-17)19-14/h9,11H,3-8,10H2,1-2H3
InChIKeyKALGKQCGALCWRL-UHFFFAOYSA-N
MW282.41 g/mol
LogP3.26
Rot. Bonds5

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

2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107508985) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID107508985
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCOCc1nc(N(C)C2CCCCCC2)sc1C=O
InChIInChI=1S/C14H22N2O2S/c1-16(11-7-5-3-4-6-8-11)14-15-12(10-18-2)13(9-17)19-14/h9,11H,3-8,10H2,1-2H3
InChIKeyKALGKQCGALCWRL-UHFFFAOYSA-N
XLogP3.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
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-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (CID 107508985) is 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is COCc1nc(N(C)C2CCCCCC2)sc1C=O.
What is the InChIKey of 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is KALGKQCGALCWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-16(11-7-5-3-4-6-8-11)14-15-12(10-18-2)13(9-17)19-14/h9,11H,3-8,10H2,1-2H3.
What are the key properties of 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 282.41 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107508985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).