methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate

C23H25N3O4S — CID 175912644

IUPACmethyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N(C(=O)OC(C)(C)C)c2ncc(-c3ccc4cnccc4c3)s2)C1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-22(28)26(18-10-17(11-18)20(27)29-4)21-25-13-19(31-21)15-5-6-16-12-24-8-7-14(16)9-15/h5-9,12-13,17-18H,10-11H2,1-4H3
InChIKeyFSOHJOIXZYJBGL-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.05
Rot. Bonds4

About methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate

methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate (PubChem CID 175912644) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
PubChem CID175912644
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Namemethyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
SMILESCOC(=O)C1CC(N(C(=O)OC(C)(C)C)c2ncc(-c3ccc4cnccc4c3)s2)C1
InChIInChI=1S/C23H25N3O4S/c1-23(2,3)30-22(28)26(18-10-17(11-18)20(27)29-4)21-25-13-19(31-21)15-5-6-16-12-24-8-7-14(16)9-15/h5-9,12-13,17-18H,10-11H2,1-4H3
InChIKeyFSOHJOIXZYJBGL-UHFFFAOYSA-N
XLogP5.05
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate?
The IUPAC name of methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate (CID 175912644) is methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate is COC(=O)C1CC(N(C(=O)OC(C)(C)C)c2ncc(-c3ccc4cnccc4c3)s2)C1.
What is the InChIKey of methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate?
The InChIKey is FSOHJOIXZYJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-23(2,3)30-22(28)26(18-10-17(11-18)20(27)29-4)21-25-13-19(31-21)15-5-6-16-12-24-8-7-14(16)9-15/h5-9,12-13,17-18H,10-11H2,1-4H3.
What are the key properties of methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate?
methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate has a molecular weight of 439.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-isoquinolin-6-yl-1,3-thiazol-2-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate is sourced from PubChem (CID 175912644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).