1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene

C54H50N12O2S3 — CID 157251765

IUPAC1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
SMILESc1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H7N.C7H6N2.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H3NO.C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;2*1-2-5-3-4-1/h1-7H;1-5H,(H,8,9);1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H
InChIKeyAWKTYLNCKLQXNO-UHFFFAOYSA-N
MW995.28 g/mol
LogP13.99
Rot. Bonds

About 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene

1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene (PubChem CID 157251765) has the molecular formula C54H50N12O2S3 and a molecular weight of 995.28 g/mol. Its IUPAC name is 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene.

Molecular Properties

Compound Name1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
PubChem CID157251765
Molecular FormulaC54H50N12O2S3
Molecular Weight995.28 g/mol
Exact Mass994.33
IUPAC Name1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene
SMILESc1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1
InChIInChI=1S/C9H7N.C7H6N2.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H3NO.C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;2*1-2-5-3-4-1/h1-7H;1-5H,(H,8,9);1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H
InChIKeyAWKTYLNCKLQXNO-UHFFFAOYSA-N
XLogP13.99
TPSA186.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.28
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

benzaldehyde;benzonitrile;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2-(1,1-difluoroethyl)-1,3-bis(trifluoromethyl)benzene;3H-indole;4-methylidenecyclopent-2-en-1-one;4H-naphthalen-1-one;1,6-naphthyridine;phenanthridine;1H-phenanthro[9,10-d]imidazole;1,10-phenanthroline;2-phenyl-1,3-benzoxazole;2-pyridin-2-ylpyridine;quinoline
CID 158538440
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;pteridine
CID 69691011
1H-benzimidazole;1,3-benzothiazole;1,3-benzoxazole;9H-carbazole;2,3-dihydro-1H-isoindole
CID 70103853
4-[5-[3-[2-[4-[3-[3-[3-(1H-imidazol-2-yl)-1H-pyrrol-2-yl]thiophen-2-yl]furan-2-yl]-1,3-thiazol-2-yl]piperazin-1-yl]oxan-2-yl]-2-piperidin-1-yl-2-(1,3-thiazolidin-2-yl)pyrrolidin-3-yl]-3-(2-quinazolin-2-yl-1,3-oxazolidin-2-yl)morpholine
CID 123776950
2-[3-(furan-2-yl)-6-pyrazin-2-yl-1-pyridin-2-yl-2-(1H-pyrrol-2-yl)-2-quinolin-2-yl-4-(1,3-thiazol-2-yl)-4H-pyrimidin-5-yl]-1,3-oxazole
CID 140995926
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
2-[3-(1-benzothiophen-2-yl)-4-cinnolin-3-yl-5-(furan-2-yl)-2-(3H-imidazo[4,5-c]pyridin-2-yl)-1H-imidazol-2-yl]-1,3-benzothiazole
CID 141184149
2-[2-quinazolin-2-yl-3-quinolin-2-yl-4-([1,2]thiazolo[4,3-b]pyridin-3-yl)-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1H-imidazol-2-yl]-[1,3]oxazolo[5,4-b]pyridine
CID 141377640
CID 157053806
CID 157053806
furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
CID 157055612
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1,3-benzoxazole;2,3-dihydro-1H-benzimidazole;4,5-dihydro-1,2-oxazole;ethane;furan;1H-imidazole;1H-indole;2-methyl-1,3,5-triazine;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;2H-tetrazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1,2,4-triazine
CID 157067399
1-benzofuran;1,3-benzothiazole;1-benzothiophene;2H-benzotriazole;1,3-benzoxazole;ethane;imidazo[1,2-a]pyridine;1H-indazole;1H-indole;pyrazolo[1,5-a]pyridine;1H-pyrazolo[3,4-b]pyrazine;1H-pyrazolo[4,5-b]pyridine;1H-pyrazolo[5,4-b]pyridine;1H-pyrazolo[4,5-c]pyridine;1H-pyrazolo[5,4-c]pyridine;1H-pyrazolo[3,4-d]pyrimidine;1H-pyrazolo[4,3-d]pyrimidine;5H-pyrrolo[2,3-b]pyrazine;1H-pyrrolo[2,3-b]pyridine;1H-pyrrolo[3,2-b]pyridine;1H-pyrrolo[3,2-c]pyridine;2H-triazolo[4,5-b]pyrazine;2H-triazolo[4,5-b]pyridine;2H-triazolo[4,5-c]pyridine;2H-triazolo[4,5-d]pyrimidine
CID 157069338

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
The IUPAC name of 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene (CID 157251765) is 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene.
What is the SMILES notation for 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
The canonical SMILES for 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene is c1cc[nH]c1.c1ccc2[nH]cnc2c1.c1ccc2ncccc2c1.c1ccc2scnc2c1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.
What is the InChIKey of 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
The InChIKey is AWKTYLNCKLQXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C7H6N2.C7H5NS.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H3NO.C3H3NS/c1-2-6-9-8(4-1)5-3-7-10-9;2*1-2-4-7-6(3-1)8-5-9-7;1-2-4-6-5-3-1;1-2-6-4-3-5-1;1-2-5-4-6-3-1;3*1-2-4-5-3-1;2*1-2-5-3-4-1/h1-7H;1-5H,(H,8,9);1-5H;1-5H;2*1-4H;1-5H;2*1-4H;2*1-3H.
What are the key properties of 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene?
1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene has a molecular weight of 995.28 g/mol, XLogP of 13.99, 0 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1,3-benzothiazole;furan;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;quinoline;1,3-thiazole;thiophene is sourced from PubChem (CID 157251765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).