1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene

C97H112N22O2S3 — CID 158900507

IUPAC1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1
InChIInChI=1S/C9H8.C8H7N.C7H6N2.C7H5NS.3C6H5N3.C5H5N.C5H6.3C4H4N2.C4H5N.2C4H4O.C4H4S.C3H3NS.7CH4/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;;;;;;;/h1-2,4-7H,3H2;1-6,9H;1-5H,(H,8,9);4*1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;3*1-4H;1-3H;7*1H4
InChIKeyJFJPFSAWCAUVJE-UHFFFAOYSA-N
MW1714.32 g/mol
LogP23.76
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene

1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene (PubChem CID 158900507) has the molecular formula C97H112N22O2S3 and a molecular weight of 1714.32 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
PubChem CID158900507
Molecular FormulaC97H112N22O2S3
Molecular Weight1714.32 g/mol
Exact Mass1712.85
IUPAC Name1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene
SMILESC.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1
InChIInChI=1S/C9H8.C8H7N.C7H6N2.C7H5NS.3C6H5N3.C5H5N.C5H6.3C4H4N2.C4H5N.2C4H4O.C4H4S.C3H3NS.7CH4/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;;;;;;;/h1-2,4-7H,3H2;1-6,9H;1-5H,(H,8,9);4*1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;3*1-4H;1-3H;7*1H4
InChIKeyJFJPFSAWCAUVJE-UHFFFAOYSA-N
XLogP23.76
TPSA289.69 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms124
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001714.32
LogP ≤ 523.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Analyze 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene with MolForge

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Related Compounds

2,2-Difluoro-4-methyl-1,3-benzodioxole;5,6-dimethylimidazo[1,2-a]pyridine;1,6-dimethylpyrazolo[4,5-c]pyridine;7-methyl-1,3-dihydroimidazo[4,5-c]pyridin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyridine;1-methylindazole;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene;8-methyl-[1,2,4]triazolo[1,5-a]pyridine
CID 157858393
bis(1H-benzimidazole);5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;N,N-dimethylpyridin-3-amine;2,3-dimethylpyridine;3,5-dimethylpyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;2-fluoro-3-methylpyridine;4-fluoropyridine;imidazo[1,2-a]pyridine;2H-indene;bis(1H-indole);2-methylpyridine;bis(3-methylpyridine);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine
CID 158030834
1H-benzimidazole;2,6-dimethoxypyridine;N,N-dimethylpyrimidin-2-amine;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;2H-isoindole;pyrazine;pyridazine;pyridine;2-pyridin-4-ylethylcyanamide;4-pyridin-2-ylmorpholine;4-pyridin-3-ylmorpholine;pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine;5-(trifluoromethyl)-1H-pyrazole;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine;4-(trifluoromethyl)pyridine
CID 158043085
1-cyclopentyl-N-[[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;2-(5-pyrimidin-5-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine
CID 158576601
1H-benzimidazole;5-(1,1-difluoroethyl)-1H-pyrazole;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;imidazo[1,2-a]pyridine;2H-indene;bis(1H-indole);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine;2-(trifluoromethyl)pyridine;3-(trifluoromethyl)pyridine
CID 159652200
1-cyclopentyl-N-[[5-[3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]methyl]methanamine;5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine;N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[4-(furan-3-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;5-pyrimidin-5-yl-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-2H-pyrazolo[3,4-b]pyridine
CID 160496884
1H-benzimidazole;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrazin-2-amine;N,N-dimethylpyridin-2-amine;2,3-dimethylpyridine;3,5-dimethylpyridine;2-ethyl-6-methoxypyridine;3-ethylpyridine;N-ethynyl-2-pyridin-4-ylethanamine;2-fluoro-3-methylpyridine;4-fluoropyridine;imidazo[1,2-a]pyridine;1H-imidazo[4,5-b]pyridine;2H-indene;1H-indole;4-methoxypyridine;2-methylpyrazine;2-methylpyridine;bis(3-methylpyridine);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine
CID 161254517
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-thiophen-3-yl-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-3-methylbutanamide;N-[5-[3-[7-(furan-3-yl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]propanamide;N-[5-[3-(7-thiophen-3-yl-3H-imidazo[4,5-c]pyridin-2-yl)-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide
CID 161612650
1H-benzimidazole;5-(1,1-difluoroethyl)-1H-pyrazole;2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;4-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrazin-2-amine;2,3-dimethylpyridine;3,5-dimethylpyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;3-ethylpyridine;N-ethynyl-2-pyridin-4-ylethanamine;2-fluoro-3-methylpyridine;4-fluoropyridine;imidazo[1,2-a]pyridine;2H-indene;bis(1H-indole);4-methoxypyridine;2-methylpyrazine;2-methylpyridine;bis(3-methylpyridine);2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;[1,2,4]triazolo[1,5-a]pyridine
CID 161692321
bis(1H-benzimidazole);bis(2H-benzimidazole);tris(1-benzofuran);1,3-benzothiazole;1-benzothiophene;bis(1,3-benzoxazole);2-(1,1-difluoroethyl)pyridine;3-(1,1-difluoroethyl)pyridine;N,N-dimethylpyrimidin-2-amine;2-ethyl-6-methoxypyridine;N-ethynyl-2-pyridin-4-ylethanamine;bis(furo[2,3-b]pyridine);imidazo[1,2-a]pyridine;imidazo[1,2-a]pyrimidine;imidazo[1,2-b]pyridazine;2H-indene;bis(1H-indole);2-methylideneindole;2-methyl-1,5-naphthyridine;1,5-naphthyridine;2-piperidin-1-ylpyridine;3-piperidin-1-ylpyridine;pyrazine;bis(pyridine);pyrimidine;2-pyrrolidin-1-yl-1,3-thiazole;1H-pyrrolo[3,2-b]pyridine;quinoline;[1,2,4]triazolo[1,5-a]pyridine
CID 162093117
2,2-Difluoro-4-methyl-1,3-benzodioxole;1,6-dimethylpyrazolo[4,5-c]pyridine;7-methyl-1,3-dihydroimidazo[4,5-c]pyridin-2-one;3-methylfuran;3-methylimidazo[1,2-a]pyrimidine;7-methylimidazo[1,2-b][1,2,4]triazine;1-methylimidazole;1-methylindazole;1-methylpyridin-2-one;5-methyl-1,3-thiazole;2-methylthiophene;3-methylthiophene
CID 162180057
1-(1H-benzimidazol-2-yl)-1-(furan-2-yl)-1-(1H-imidazol-2-yl)-2-(1H-indol-2-yl)-2-pyridin-2-yl-1-pyrimidin-2-yl-4-quinolin-2-yl-5-thiophen-2-yl-3H-1,3-thiazole
CID 141169766

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene (CID 158900507) is 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene is C.C.C.C.C.C.C.C1=CCC=C1.C1=CN=CC1.C1=c2ccccc2=CC1.c1ccc2[nH]ccc2c1.c1ccc2[nH]cnc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccoc1.c1ccsc1.c1cn2ccnc2cn1.c1cnc2ccnn2c1.c1cnccn1.c1cncnc1.c1cnn2ccnc2c1.c1cscn1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
The InChIKey is JFJPFSAWCAUVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8.C8H7N.C7H6N2.C7H5NS.3C6H5N3.C5H5N.C5H6.3C4H4N2.C4H5N.2C4H4O.C4H4S.C3H3NS.7CH4/c1-2-5-9-7-3-6-8(9)4-1;1-2-4-8-7(3-1)5-6-9-8;2*1-2-4-7-6(3-1)8-5-9-7;1-3-9-4-2-8-6(9)5-7-1;1-3-7-6-2-4-8-9(6)5-1;1-2-6-7-4-5-9(6)8-3-1;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;4*1-2-4-5-3-1;1-2-5-3-4-1;;;;;;;/h1-2,4-7H,3H2;1-6,9H;1-5H,(H,8,9);4*1-5H;1-5H;1-4H,5H2;3*1-4H;1,3-4H,2H2;3*1-4H;1-3H;7*1H4.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene?
1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene has a molecular weight of 1714.32 g/mol, XLogP of 23.76, 0 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;cyclopenta-1,3-diene;furan;imidazo[1,2-a]pyrazine;imidazo[1,2-b]pyridazine;2H-indene;1H-indole;methane;pyrazine;pyrazolo[1,5-a]pyrimidine;pyridazine;pyridine;pyrimidine;3H-pyrrole;1,3-thiazole;thiophene is sourced from PubChem (CID 158900507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).