6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine

C135H174FN13O14S4 — CID 159616642

IUPAC6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
SMILESCC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)C1=NC2NC(=O)COC2C=C1.CC(C)(C)c1cc2c(cc1F)SCC(=O)N2.CC(C)(C)c1cc2c(cn1)OCCO2.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(n1)NC(=O)CS2.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2nsnc2c1
InChIInChI=1S/C12H14FNOS.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H16N2O2.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;2*1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-9-11-7-5-4-6-8-11;2*1-11(2,3)8-5-4-7-10(12-8)13-9(14)6-15-7;1-11(2,3)10-6-8-9(7-12-10)14-5-4-13-8;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5H,6H2,1-3H3,(H,14,15);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;4-5,7,10H,6H2,1-3H3,(H,13,14);4-5H,6H2,1-3H3,(H,12,13,14);6-7H,4-5H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3;2*4-6H,1-3H3/b;;;;10-9+;;;;8-7+;;;
InChIKeyMNJGGOYTGPCQEM-WZSGPOPLSA-N
MW2350.22 g/mol
LogP31.83
Rot. Bonds2

About 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine

6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine (PubChem CID 159616642) has the molecular formula C135H174FN13O14S4 and a molecular weight of 2350.22 g/mol. Its IUPAC name is 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine.

Molecular Properties

Compound Name6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
PubChem CID159616642
Molecular FormulaC135H174FN13O14S4
Molecular Weight2350.22 g/mol
Exact Mass2348.22
IUPAC Name6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine
SMILESCC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)C1=NC2NC(=O)COC2C=C1.CC(C)(C)c1cc2c(cc1F)SCC(=O)N2.CC(C)(C)c1cc2c(cn1)OCCO2.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(n1)NC(=O)CS2.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2nsnc2c1
InChIInChI=1S/C12H14FNOS.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H16N2O2.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;2*1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-9-11-7-5-4-6-8-11;2*1-11(2,3)8-5-4-7-10(12-8)13-9(14)6-15-7;1-11(2,3)10-6-8-9(7-12-10)14-5-4-13-8;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5H,6H2,1-3H3,(H,14,15);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;4-5,7,10H,6H2,1-3H3,(H,13,14);4-5H,6H2,1-3H3,(H,12,13,14);6-7H,4-5H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3;2*4-6H,1-3H3/b;;;;10-9+;;;;8-7+;;;
InChIKeyMNJGGOYTGPCQEM-WZSGPOPLSA-N
XLogP31.83
TPSA335.07 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds2
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002350.22
LogP ≤ 531.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
The IUPAC name of 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine (CID 159616642) is 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine.
What is the SMILES notation for 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
The canonical SMILES for 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine is CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.CC(C)(C)C1=NC2NC(=O)COC2C=C1.CC(C)(C)c1cc2c(cc1F)SCC(=O)N2.CC(C)(C)c1cc2c(cn1)OCCO2.CC(C)(C)c1ccc2c(c1)NC(=O)CO2.CC(C)(C)c1ccc2c(c1)NC(=O)CS2.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2c(n1)NC(=O)CS2.CC(C)(C)c1ccc2nonc2c1.CC(C)(C)c1ccc2nsnc2c1.
What is the InChIKey of 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
The InChIKey is MNJGGOYTGPCQEM-WZSGPOPLSA-N. The full InChI is InChI=1S/C12H14FNOS.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H16N2O2.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;2*1-12(2,3)8-4-5-10-9(6-8)13-11(14)7-15-10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-9-11-7-5-4-6-8-11;2*1-11(2,3)8-5-4-7-10(12-8)13-9(14)6-15-7;1-11(2,3)10-6-8-9(7-12-10)14-5-4-13-8;1-11(2,3)8-7-10-6-4-5-9-12-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;2*1-10(2,3)7-4-5-8-9(6-7)12-13-11-8/h4-5H,6H2,1-3H3,(H,14,15);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;4-5,7,10H,6H2,1-3H3,(H,13,14);4-5H,6H2,1-3H3,(H,12,13,14);6-7H,4-5H2,1-3H3;4-9H,1-3H3;4-6H,7H2,1-3H3;2*4-6H,1-3H3/b;;;;10-9+;;;;8-7+;;;.
What are the key properties of 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine?
6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine has a molecular weight of 2350.22 g/mol, XLogP of 31.83, 2 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4a,8a-dihydro-4H-pyrido[3,2-b][1,4]oxazin-3-one;5-tert-butyl-1,3-benzodioxole;5-tert-butyl-2,1,3-benzothiadiazole;6-tert-butyl-4H-1,4-benzothiazin-3-one;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-4H-1,4-benzoxazin-3-one;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;7-tert-butyl-2,3-dihydro-[1,4]dioxino[2,3-c]pyridine;6-tert-butyl-7-fluoro-4H-1,4-benzothiazin-3-one;6-tert-butyl-4H-pyrido[3,2-b][1,4]thiazin-3-one;[(E)-3,3-dimethylbut-1-enyl]benzene;2-[(E)-3,3-dimethylbut-1-enyl]pyridine is sourced from PubChem (CID 159616642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).