3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline

C106H157FN10O6S4 — CID 165025227

IUPAC3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline
SMILESC1=CC2N=CSC2C=C1.CC(=O)Cc1nc(F)c(C(C)(C)C)s1.CC(=O)Cc1ncc(C(C)(C)C)s1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1cnc2c(c1)OCC2.c1cnc2ncccc2c1
InChIInChI=1S/C10H14FNOS.C10H15NOS.2C8H6N2.C8H8O.C7H7NO.C7H7NS.C7H6O2.C6H4N2S.7C5H12/c1-6(13)5-7-12-9(11)8(14-7)10(2,3)4;1-7(12)5-9-11-6-8(13-9)10(2,3)4;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-7-6(8-4-1)3-5-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;7*1-5(2,3)4/h5H2,1-4H3;6H,5H2,1-4H3;2*1-6H;1-4H,5-6H2;1-2,4H,3,5H2;1-7H;1-4H,5H2;1-4H;7*1-4H3
InChIKeyLTYPSJMSOHGGRZ-UHFFFAOYSA-N
MW1814.75 g/mol
LogP30.28
Rot. Bonds4

About 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline

3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline (PubChem CID 165025227) has the molecular formula C106H157FN10O6S4 and a molecular weight of 1814.75 g/mol. Its IUPAC name is 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline.

Molecular Properties

Compound Name3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline
PubChem CID165025227
Molecular FormulaC106H157FN10O6S4
Molecular Weight1814.75 g/mol
Exact Mass1813.12
IUPAC Name3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline
SMILESC1=CC2N=CSC2C=C1.CC(=O)Cc1nc(F)c(C(C)(C)C)s1.CC(=O)Cc1ncc(C(C)(C)C)s1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1cnc2c(c1)OCC2.c1cnc2ncccc2c1
InChIInChI=1S/C10H14FNOS.C10H15NOS.2C8H6N2.C8H8O.C7H7NO.C7H7NS.C7H6O2.C6H4N2S.7C5H12/c1-6(13)5-7-12-9(11)8(14-7)10(2,3)4;1-7(12)5-9-11-6-8(13-9)10(2,3)4;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-7-6(8-4-1)3-5-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;7*1-5(2,3)4/h5H2,1-4H3;6H,5H2,1-4H3;2*1-6H;1-4H,5-6H2;1-2,4H,3,5H2;1-7H;1-4H,5H2;1-4H;7*1-4H3
InChIKeyLTYPSJMSOHGGRZ-UHFFFAOYSA-N
XLogP30.28
TPSA199.43 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds4
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001814.75
LogP ≤ 530.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline with MolForge

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Related Compounds

5-Tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-2,1,3-benzoxadiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-2-methyl-1,3-benzothiazole;5-tert-butyl-2-methyl-[1,3]thiazolo[4,5-b]pyridine;6-tert-butyl-2-methyl-[1,3]thiazolo[5,4-b]pyridine;6-tert-butylquinoxaline;5-tert-butyl-[1,3]thiazolo[4,5-b]pyridine;6-tert-butyl-[1,3]thiazolo[5,4-b]pyridine;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[2,3-b]pyridine;2,3-dihydrofuro[3,2-b]pyridine;2,2-dimethyl-1,3-benzodioxole;nonakis(2,2-dimethylpropane);4-fluoro-1,8-naphthyridine;5-fluoroquinoxaline;1,5-naphthyridine;1,8-naphthyridine;quinoline
CID 158505680
5-Tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[2,3-b]pyridine;2,3-dihydrofuro[3,2-b]pyridine;2,2-dimethyl-1,3-benzodioxole;hexakis(2,2-dimethylpropane);1,8-naphthyridine;quinoline
CID 161774744

Frequently Asked Questions

What is the IUPAC name of 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline?
The IUPAC name of 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline (CID 165025227) is 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline.
What is the SMILES notation for 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline?
The canonical SMILES for 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline is C1=CC2N=CSC2C=C1.CC(=O)Cc1nc(F)c(C(C)(C)C)s1.CC(=O)Cc1ncc(C(C)(C)C)s1.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.c1ccc2c(c1)CCO2.c1ccc2c(c1)OCO2.c1ccc2nccnc2c1.c1ccc2nsnc2c1.c1cnc2c(c1)OCC2.c1cnc2ncccc2c1.
What is the InChIKey of 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline?
The InChIKey is LTYPSJMSOHGGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14FNOS.C10H15NOS.2C8H6N2.C8H8O.C7H7NO.C7H7NS.C7H6O2.C6H4N2S.7C5H12/c1-6(13)5-7-12-9(11)8(14-7)10(2,3)4;1-7(12)5-9-11-6-8(13-9)10(2,3)4;1-3-7-4-2-6-10-8(7)9-5-1;1-2-4-8-7(3-1)9-5-6-10-8;1-2-4-8-7(3-1)5-6-9-8;1-2-7-6(8-4-1)3-5-9-7;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5(3-1)7-9-8-6;7*1-5(2,3)4/h5H2,1-4H3;6H,5H2,1-4H3;2*1-6H;1-4H,5-6H2;1-2,4H,3,5H2;1-7H;1-4H,5H2;1-4H;7*1-4H3.
What are the key properties of 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline?
3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline has a molecular weight of 1814.75 g/mol, XLogP of 30.28, 4 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,7a-dihydro-1,3-benzothiazole;1,3-benzodioxole;2,1,3-benzothiadiazole;1-(5-tert-butyl-4-fluoro-1,3-thiazol-2-yl)propan-2-one;1-(5-tert-butyl-1,3-thiazol-2-yl)propan-2-one;2,3-dihydro-1-benzofuran;2,3-dihydrofuro[3,2-b]pyridine;heptakis(2,2-dimethylpropane);1,8-naphthyridine;quinoxaline is sourced from PubChem (CID 165025227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).