methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate

C15H20N2O3S — CID 166307478

IUPACmethyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
SMILESCOC(=O)c1nc2c(s1)N(C(=O)CC1CCC1)CCCC2
InChIInChI=1S/C15H20N2O3S/c1-20-15(19)13-16-11-7-2-3-8-17(14(11)21-13)12(18)9-10-5-4-6-10/h10H,2-9H2,1H3
InChIKeyNUGQMLCVGMHFBS-UHFFFAOYSA-N
MW308.40 g/mol
LogP2.79
Rot. Bonds3

About methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate

methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate (PubChem CID 166307478) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
PubChem CID166307478
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namemethyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate
SMILESCOC(=O)c1nc2c(s1)N(C(=O)CC1CCC1)CCCC2
InChIInChI=1S/C15H20N2O3S/c1-20-15(19)13-16-11-7-2-3-8-17(14(11)21-13)12(18)9-10-5-4-6-10/h10H,2-9H2,1H3
InChIKeyNUGQMLCVGMHFBS-UHFFFAOYSA-N
XLogP2.79
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
The IUPAC name of methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate (CID 166307478) is methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
The canonical SMILES for methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate is COC(=O)c1nc2c(s1)N(C(=O)CC1CCC1)CCCC2.
What is the InChIKey of methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
The InChIKey is NUGQMLCVGMHFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-20-15(19)13-16-11-7-2-3-8-17(14(11)21-13)12(18)9-10-5-4-6-10/h10H,2-9H2,1H3.
What are the key properties of methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate?
methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate has a molecular weight of 308.40 g/mol, XLogP of 2.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclobutylacetyl)-5,6,7,8-tetrahydro-[1,3]thiazolo[5,4-b]azepine-2-carboxylate is sourced from PubChem (CID 166307478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).