but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane

C26H40N2O3S — CID 145162307

IUPACbut-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane
SMILESC.C=CCC.CCCOC.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C
InChIInChI=1S/C17H18N2O2S.C4H10O.C4H8.CH4/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;1-3-4-5-2;1-3-4-2;/h5-9H,1-4H3,(H,18,20);3-4H2,1-2H3;3H,1,4H2,2H3;1H4
InChIKeyWLKSHGKYRHXWOO-UHFFFAOYSA-N
MW460.68 g/mol
LogP7.35
Rot. Bonds6

About but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane

but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane (PubChem CID 145162307) has the molecular formula C26H40N2O3S and a molecular weight of 460.68 g/mol. Its IUPAC name is but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane.

Molecular Properties

Compound Namebut-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane
PubChem CID145162307
Molecular FormulaC26H40N2O3S
Molecular Weight460.68 g/mol
Exact Mass460.28
IUPAC Namebut-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane
SMILESC.C=CCC.CCCOC.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C
InChIInChI=1S/C17H18N2O2S.C4H10O.C4H8.CH4/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;1-3-4-5-2;1-3-4-2;/h5-9H,1-4H3,(H,18,20);3-4H2,1-2H3;3H,1,4H2,2H3;1H4
InChIKeyWLKSHGKYRHXWOO-UHFFFAOYSA-N
XLogP7.35
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.68
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane?
The IUPAC name of but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane (CID 145162307) is but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane.
What is the SMILES notation for but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane?
The canonical SMILES for but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane is C.C=CCC.CCCOC.COc1ccc2c(=O)cc(-c3nc(C(C)C)cs3)[nH]c2c1C.
What is the InChIKey of but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane?
The InChIKey is WLKSHGKYRHXWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S.C4H10O.C4H8.CH4/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12;1-3-4-5-2;1-3-4-2;/h5-9H,1-4H3,(H,18,20);3-4H2,1-2H3;3H,1,4H2,2H3;1H4.
What are the key properties of but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane?
but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane has a molecular weight of 460.68 g/mol, XLogP of 7.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;methane;7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one;1-methoxypropane is sourced from PubChem (CID 145162307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).