Skip to content

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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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

C136H174FN13O13S4 — CID 159872130

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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
SMILESC=C1COc2ccc(C(C)(C)C)nc2N1.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.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.C12H16N2O.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;1-8-7-15-9-5-6-10(12(2,3)4)14-11(9)13-8;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;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);5-6H,1,7H2,2-4H3,(H,13,14);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;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+;;;
InChIKeyNSMHKWJZBMGCHW-SOQDTOIHSA-N
MW2346.23 g/mol
LogP33.65
Rot. Bonds2

About 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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

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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 159872130) has the molecular formula C136H174FN13O13S4 and a molecular weight of 2346.23 g/mol. Its IUPAC name is 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 Name5-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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 CID159872130
Molecular FormulaC136H174FN13O13S4
Molecular Weight2346.23 g/mol
Exact Mass2344.22
IUPAC Name5-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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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
SMILESC=C1COc2ccc(C(C)(C)C)nc2N1.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.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.C12H16N2O.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;1-8-7-15-9-5-6-10(12(2,3)4)14-11(9)13-8;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;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);5-6H,1,7H2,2-4H3,(H,13,14);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;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+;;;
InChIKeyNSMHKWJZBMGCHW-SOQDTOIHSA-N
XLogP33.65
TPSA318.53 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds2
Heavy Atoms167
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002346.23
LogP ≤ 533.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Analyze 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 159872130) is 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 C=C1COc2ccc(C(C)(C)C)nc2N1.CC(C)(C)/C=C/c1ccccc1.CC(C)(C)/C=C/c1ccccn1.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 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 NSMHKWJZBMGCHW-SOQDTOIHSA-N. The full InChI is InChI=1S/C12H14FNOS.C12H16N2O.C12H15NO2.C12H15NOS.C12H16O2.C12H16.C11H14N2OS.C11H15NO2.C11H15N.C11H14O2.C10H12N2O.C10H12N2S/c1-12(2,3)7-4-9-10(5-8(7)13)16-6-11(15)14-9;1-8-7-15-9-5-6-10(12(2,3)4)14-11(9)13-8;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;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);5-6H,1,7H2,2-4H3,(H,13,14);2*4-6H,7H2,1-3H3,(H,13,14);4-5,8H,6-7H2,1-3H3;4-10H,1-3H3;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 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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?
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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 2346.23 g/mol, XLogP of 33.65, 2 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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-3-methylidene-4H-pyrido[3,2-b][1,4]oxazine;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 159872130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.