methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate

C19H22N2O2S — CID 59755909

IUPACmethyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C19H22N2O2S/c1-23-19(22)14-7-5-13(6-8-14)18-20-16-9-11-21(15-3-2-4-15)12-10-17(16)24-18/h5-8,15H,2-4,9-12H2,1H3
InChIKeyFQEWDKXICTYDND-UHFFFAOYSA-N
MW342.46 g/mol
LogP3.55
Rot. Bonds3

About methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate

methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate (PubChem CID 59755909) has the molecular formula C19H22N2O2S and a molecular weight of 342.46 g/mol. Its IUPAC name is methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
PubChem CID59755909
Molecular FormulaC19H22N2O2S
Molecular Weight342.46 g/mol
Exact Mass342.14
IUPAC Namemethyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1
InChIInChI=1S/C19H22N2O2S/c1-23-19(22)14-7-5-13(6-8-14)18-20-16-9-11-21(15-3-2-4-15)12-10-17(16)24-18/h5-8,15H,2-4,9-12H2,1H3
InChIKeyFQEWDKXICTYDND-UHFFFAOYSA-N
XLogP3.55
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.46
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate?
The IUPAC name of methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate (CID 59755909) is methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate is COC(=O)c1ccc(-c2nc3c(s2)CCN(C2CCC2)CC3)cc1.
What is the InChIKey of methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate?
The InChIKey is FQEWDKXICTYDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2S/c1-23-19(22)14-7-5-13(6-8-14)18-20-16-9-11-21(15-3-2-4-15)12-10-17(16)24-18/h5-8,15H,2-4,9-12H2,1H3.
What are the key properties of methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate?
methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate has a molecular weight of 342.46 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-cyclobutyl-4,5,7,8-tetrahydro-[1,3]thiazolo[4,5-d]azepin-2-yl)benzoate is sourced from PubChem (CID 59755909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).