2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde

C13H20N2O2S — CID 107509013

IUPAC2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(c1nc(COC)c(C=O)s1)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-3-4-7-15(10-5-6-10)13-14-11(9-17-2)12(8-16)18-13/h8,10H,3-7,9H2,1-2H3
InChIKeyHSXIQWMEUNTDKC-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.87
Rot. Bonds8

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

2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (PubChem CID 107509013) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
PubChem CID107509013
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
SMILESCCCCN(c1nc(COC)c(C=O)s1)C1CC1
InChIInChI=1S/C13H20N2O2S/c1-3-4-7-15(10-5-6-10)13-14-11(9-17-2)12(8-16)18-13/h8,10H,3-7,9H2,1-2H3
InChIKeyHSXIQWMEUNTDKC-UHFFFAOYSA-N
XLogP2.87
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.87
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-[cyclopropyl(ethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508965
N-butyl-N-cyclopropyl-4-(methoxymethyl)-5-(propylaminomethyl)-1,3-thiazol-2-amine
CID 107510022
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509030
2-[cycloheptyl(methyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508985
2-(diethylamino)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107508930
4-tert-butyl-2-[cyclopropyl(propyl)amino]-1,3-thiazole-5-carbaldehyde
CID 62765753
N-cyclopropyl-4-(methoxymethyl)-5-(methylaminomethyl)-N-propyl-1,3-thiazol-2-amine
CID 107509708
5-(aminomethyl)-N-butyl-N-cyclopropyl-4-propyl-1,3-thiazol-2-amine
CID 62767526
4-(methoxymethyl)-2-[methyl(2-methylbutan-2-yl)amino]-1,3-thiazole-5-carbaldehyde
CID 107509121
2-[2-methoxyethyl(pentan-3-yl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509060
2-(4-ethyl-N-methylanilino)-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde
CID 107509033
2-[butyl(ethyl)amino]-4-propyl-1,3-thiazole-5-carbaldehyde
CID 62765926

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde (CID 107509013) is 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is CCCCN(c1nc(COC)c(C=O)s1)C1CC1.
What is the InChIKey of 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
The InChIKey is HSXIQWMEUNTDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-4-7-15(10-5-6-10)13-14-11(9-17-2)12(8-16)18-13/h8,10H,3-7,9H2,1-2H3.
What are the key properties of 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde?
2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde has a molecular weight of 268.38 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(cyclopropyl)amino]-4-(methoxymethyl)-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 107509013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).