1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine

C177H206FN38O10S10+ — CID 158595599

About 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine

1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine (PubChem CID 158595599) has the molecular formula C177H206FN38O10S10+ and a molecular weight of 3365.52 g/mol. Its IUPAC name is 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine
• PubChem CID: 158595599
• Molecular Formula: C177H206FN38O10S10+
• Molecular Weight: 3365.52 g/mol
• Exact Mass: 3362.40
• IUPAC Name: 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine
• SMILES: C1=CSc2cnccc2N1.CCCn1cccn1.CCN(C)c1nccs1.CCN(C)c1nccs1.CN(C)c1cnccn1.COCCOc1ccccn1.COc1ccccn1.COc1cccnc1.COc1ccncc1.Cc1cc(C)on1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccncc1.Cc1cnccn1.Cc1cncs1.Cc1csc(C)n1.Cc1cscn1.Cc1nccs1.Fc1ccccn1.Nc1ccccn1.O[n+]1ccccc1.c1cc2ccoc2cn1.c1cc2n(c1)CCCN2.c1cc2occc2cn1.c1ccc2c(c1)sc1ccccc12.c1ccc2occc2c1.c1cnc2nc[nH]c2c1.c1csc(N2CCCCC2)n1
• InChI: InChI=1S/C12H8S.C8H12N2S.C8H11NO2.C8H6O.C7H6N2S.C7H10N2.2C7H5NO.C6H5N3.C6H9N3.2C6H10N2S.C6H10N2.3C6H7NO.3C6H7N.C5H4FN.2C5H6N2.C5H7NO.C5H6NO.C5H7NS.C5H6S.3C4H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-5-10(6-3-1)8-9-4-7-11-8;1-10-6-7-11-8-4-2-3-5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-7-6(1)9-3-4-10-7;1-3-7-8-4-2-6-9(7)5-1;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-2-5-6(7-3-1)9-4-8-5;1-9(2)6-5-7-3-4-8-6;2*1-3-8(2)6-7-4-5-9-6;1-2-5-8-6-3-4-7-8;1-8-6-2-4-7-5-3-6;1-8-6-3-2-4-7-5-6;1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;6-5-3-1-2-4-7-5;1-5-4-6-2-3-7-5;6-5-3-1-2-4-7-5;1-4-3-5(2)7-6-4;7-6-4-2-1-3-5-6;1-4-3-7-5(2)6-4;1-5-3-2-4-6-5;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h1-8H;4,7H,1-3,5-6H2;2-5H,6-7H2,1H3;1-6H;1-5,9H;1,3,5,8H,2,4,6H2;2*1-5H;1-4H,(H,7,8,9);3-5H,1-2H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;3*2-5H,1H3;3*2-5H,1H3;1-4H;2-4H,1H3;1-4H,(H2,6,7);3H,1-2H3;1-5,7H;3H,1-2H3;2-4H,1H3;3*2-3H,1H3/q;;;;;;;;;;;;;;;;;;;;;;;+1
• InChIKey: HUZJVXSIPXSKFN-UHFFFAOYSA-N
• XLogP: 42.53
• TPSA: 559.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 56
• Rotatable Bonds: 15
• Heavy Atoms: 236
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3365.52
LogP ≤ 5	42.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	56

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine?

The IUPAC name of 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine (CID 158595599) is 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine.

What is the SMILES notation for 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine?

The canonical SMILES for 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine is C1=CSc2cnccc2N1.CCCn1cccn1.CCN(C)c1nccs1.CCN(C)c1nccs1.CN(C)c1cnccn1.COCCOc1ccccn1.COc1ccccn1.COc1cccnc1.COc1ccncc1.Cc1cc(C)on1.Cc1ccccn1.Cc1cccnc1.Cc1cccs1.Cc1ccncc1.Cc1cnccn1.Cc1cncs1.Cc1csc(C)n1.Cc1cscn1.Cc1nccs1.Fc1ccccn1.Nc1ccccn1.O[n+]1ccccc1.c1cc2ccoc2cn1.c1cc2n(c1)CCCN2.c1cc2occc2cn1.c1ccc2c(c1)sc1ccccc12.c1ccc2occc2c1.c1cnc2nc[nH]c2c1.c1csc(N2CCCCC2)n1.

What is the InChIKey of 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine?

The InChIKey is HUZJVXSIPXSKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8S.C8H12N2S.C8H11NO2.C8H6O.C7H6N2S.C7H10N2.2C7H5NO.C6H5N3.C6H9N3.2C6H10N2S.C6H10N2.3C6H7NO.3C6H7N.C5H4FN.2C5H6N2.C5H7NO.C5H6NO.C5H7NS.C5H6S.3C4H5NS/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-5-10(6-3-1)8-9-4-7-11-8;1-10-6-7-11-8-4-2-3-5-9-8;1-2-4-8-7(3-1)5-6-9-8;1-2-8-5-7-6(1)9-3-4-10-7;1-3-7-8-4-2-6-9(7)5-1;1-3-8-5-6-2-4-9-7(1)6;1-3-8-5-7-6(1)2-4-9-7;1-2-5-6(7-3-1)9-4-8-5;1-9(2)6-5-7-3-4-8-6;2*1-3-8(2)6-7-4-5-9-6;1-2-5-8-6-3-4-7-8;1-8-6-2-4-7-5-3-6;1-8-6-3-2-4-7-5-6;1-8-6-4-2-3-5-7-6;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6;1-6-4-2-3-5-7-6;6-5-3-1-2-4-7-5;1-5-4-6-2-3-7-5;6-5-3-1-2-4-7-5;1-4-3-5(2)7-6-4;7-6-4-2-1-3-5-6;1-4-3-7-5(2)6-4;1-5-3-2-4-6-5;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4/h1-8H;4,7H,1-3,5-6H2;2-5H,6-7H2,1H3;1-6H;1-5,9H;1,3,5,8H,2,4,6H2;2*1-5H;1-4H,(H,7,8,9);3-5H,1-2H3;2*4-5H,3H2,1-2H3;3-4,6H,2,5H2,1H3;3*2-5H,1H3;3*2-5H,1H3;1-4H;2-4H,1H3;1-4H,(H2,6,7);3H,1-2H3;1-5,7H;3H,1-2H3;2-4H,1H3;3*2-3H,1H3/q;;;;;;;;;;;;;;;;;;;;;;;+1;;;;;.

What are the key properties of 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine?

1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine has a molecular weight of 3365.52 g/mol, XLogP of 42.53, 15 rotatable bonds, 5 hydrogen bond donors, and 56 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzofuran;dibenzothiophene;3,5-dimethyl-1,2-oxazole;N,N-dimethylpyrazin-2-amine;2,4-dimethyl-1,3-thiazole;bis(N-ethyl-N-methyl-1,3-thiazol-2-amine);2-fluoropyridine;furo[2,3-c]pyridine;furo[3,2-c]pyridine;1-hydroxypyridin-1-ium;1H-imidazo[4,5-b]pyridine;2-(2-methoxyethoxy)pyridine;2-methoxypyridine;3-methoxypyridine;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;3-methylpyridine;4-methylpyridine;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;2-piperidin-1-yl-1,3-thiazole;1-propylpyrazole;pyridin-2-amine;1H-pyrido[3,4-b][1,4]thiazine;1,2,3,4-tetrahydropyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 158595599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).