methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate

C15H24N2O2S — CID 80572894

IUPACmethyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC(C(C)(C)C)CC2)s1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)11-6-5-8-17(9-7-11)14-16-10-12(20-14)13(18)19-4/h10-11H,5-9H2,1-4H3
InChIKeyLVHKQMWJCOGDFW-UHFFFAOYSA-N
MW296.44 g/mol
LogP3.58
Rot. Bonds2

About methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate

methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate (PubChem CID 80572894) has the molecular formula C15H24N2O2S and a molecular weight of 296.44 g/mol. Its IUPAC name is methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate
PubChem CID80572894
Molecular FormulaC15H24N2O2S
Molecular Weight296.44 g/mol
Exact Mass296.16
IUPAC Namemethyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(N2CCCC(C(C)(C)C)CC2)s1
InChIInChI=1S/C15H24N2O2S/c1-15(2,3)11-6-5-8-17(9-7-11)14-16-10-12(20-14)13(18)19-4/h10-11H,5-9H2,1-4H3
InChIKeyLVHKQMWJCOGDFW-UHFFFAOYSA-N
XLogP3.58
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.44
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate (CID 80572894) is methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(N2CCCC(C(C)(C)C)CC2)s1.
What is the InChIKey of methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate?
The InChIKey is LVHKQMWJCOGDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2S/c1-15(2,3)11-6-5-8-17(9-7-11)14-16-10-12(20-14)13(18)19-4/h10-11H,5-9H2,1-4H3.
What are the key properties of methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate has a molecular weight of 296.44 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-tert-butylazepan-1-yl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 80572894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).