methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate

C15H22N2O3S — CID 42766747

IUPACmethyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)C1CC1
InChIInChI=1S/C15H22N2O3S/c1-3-4-5-8-17(14(18)11-6-7-11)9-13-16-12(10-21-13)15(19)20-2/h10-11H,3-9H2,1-2H3
InChIKeyWOCNYXCRLFUAFR-UHFFFAOYSA-N
MW310.42 g/mol
LogP2.86
Rot. Bonds8

About methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate

methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (PubChem CID 42766747) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
PubChem CID42766747
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Namemethyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate
SMILESCCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)C1CC1
InChIInChI=1S/C15H22N2O3S/c1-3-4-5-8-17(14(18)11-6-7-11)9-13-16-12(10-21-13)15(19)20-2/h10-11H,3-9H2,1-2H3
InChIKeyWOCNYXCRLFUAFR-UHFFFAOYSA-N
XLogP2.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate (CID 42766747) is methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is CCCCCN(Cc1nc(C(=O)OC)cs1)C(=O)C1CC1.
What is the InChIKey of methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WOCNYXCRLFUAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-3-4-5-8-17(14(18)11-6-7-11)9-13-16-12(10-21-13)15(19)20-2/h10-11H,3-9H2,1-2H3.
What are the key properties of methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[cyclopropanecarbonyl(pentyl)amino]methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 42766747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).