benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene

C42H44N12O2S3 — CID 158514776

IUPACbenzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.c1nncs1
InChIInChI=1S/C6H6.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H4N2.C3H3NO.C3H3NS.C2H2N2S/c2*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;3*1-2-5-3-4-1;1-3-4-2-5-1/h1-6H;1-5H;2*1-4H;1-5H;2*1-4H;1-3H,(H,4,5);2*1-3H;1-2H
InChIKeyHLMLNYSMWMAVTP-UHFFFAOYSA-N
MW845.10 g/mol
LogP10.53
Rot. Bonds

About benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene

benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene (PubChem CID 158514776) has the molecular formula C42H44N12O2S3 and a molecular weight of 845.10 g/mol. Its IUPAC name is benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namebenzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene
PubChem CID158514776
Molecular FormulaC42H44N12O2S3
Molecular Weight845.10 g/mol
Exact Mass844.29
IUPAC Namebenzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene
SMILESc1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.c1nncs1
InChIInChI=1S/C6H6.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H4N2.C3H3NO.C3H3NS.C2H2N2S/c2*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;3*1-2-5-3-4-1;1-3-4-2-5-1/h1-6H;1-5H;2*1-4H;1-5H;2*1-4H;1-3H,(H,4,5);2*1-3H;1-2H
InChIKeyHLMLNYSMWMAVTP-UHFFFAOYSA-N
XLogP10.53
TPSA186.76 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.10
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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Related Compounds

2H-azepine;4H-azepine;benzene;tris(cyclohepta-1,3,5-triene);cyclohexa-2,4-dien-1-one;cyclopenta-1,3-diene;bis(1,1-difluorocyclohexane);1,4-dioxine;fluorocyclohexane;3-fluoropiperidine;furan;2H-1,4-oxazine;4H-1,3-oxazine;4H-1,4-oxazine;1,3-oxazole;oxepine;pentakis(2H-pyran);4H-pyran;pyrazine;pyridazine;bis(pyridine);pyrimidine;3H-pyrrole;1,4-thiazepine;4H-1,4-thiazine;1,3-thiazole;thiepine;thiophene;2H-thiopyran
CID 161615134
2-[1-(furan-2-yl)-4-(1H-imidazol-2-yl)-3-pyridin-2-yl-6-pyrrolidin-1-yl-3-(1H-pyrrol-2-yl)-6-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-2-thiophen-2-ylpiperazin-2-yl]-1,3-oxazole
CID 141284523
furan;tridecakis(2-methylpropane);1,3-oxazole;pyrazine;bis(pyridine);pyrimidine;1H-pyrrole;bis(3H-pyrrole);1,3-thiazole;thiophene
CID 157055612
2,5-Dimethylfuran;1,5-dimethylpyrazole;1,2-dimethylpyrrole;2-methylfuran;2-methyl-1,3-oxazole;2-methylpyrazine;2-methylpyridine;2-methylpyrimidine;2-methyl-1,3-thiazole
CID 157063733
1-(5-ethyl-1,2,4-oxadiazol-3-yl)-7-methyl-3-(methylamino)azepan-2-one;1-(furan-2-yl)-7-methyl-3-(methylamino)azepan-2-one;7-methyl-3-(methylamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-2-one;tris(7-methyl-3-(methylamino)-1-(1,3-oxazol-2-yl)azepan-2-one);7-methyl-3-(methylamino)-1-phenylazepan-2-one;7-methyl-3-(methylamino)-1-pyrazin-2-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridazin-3-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridin-2-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridin-3-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyridin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-pyrimidin-4-ylazepan-2-one;7-methyl-3-(methylamino)-1-(1H-pyrrol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-(1,3-thiazol-2-yl)azepan-2-one;7-methyl-3-(methylamino)-1-thiophen-2-ylazepan-2-one
CID 157066236
ethane;furan;1H-imidazole;methane;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;2H-tetrazole;thiadiazole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole;2H-triazole
CID 157084765
furan;1H-imidazole;tetradecakis(2-methylpropane);1,2,4-oxadiazole;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1,3-thiazole;1H-1,2,4-triazole;2H-triazole
CID 157126387
benzene;cyclopenta-1,3-diene;furan;bis(1H-imidazole);1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;2H-pyran;pyrazine;1H-pyrazole;pyridazine;pyridine;1H-pyridin-2-one;bis(pyrimidine);1H-pyrrole;2H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene;1H-1,2,4-triazole
CID 157131955
benzene;furan;1H-imidazole;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;thiophene;1,3,5-triazine
CID 157132512
1H-benzimidazole;furan;1H-imidazole;1,2,4-oxadiazole;bis(1,3-oxazole);pyrazine;1H-pyrazole;pyridine;pyrimidine;bis(1H-pyrrole);3H-pyrrole;thiophene;1,3,5-triazine
CID 157137575
2,5-diethyl-1,3,4-oxadiazole;2,5-diethyl-1,3,4-thiadiazole;ethane;furan;1H-imidazole;1-methylpyrazole;1,2-oxazole;1,3-oxazole;propane;pyrazine;1H-pyrazole;pyridine;pyrimidine;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 157148408
6-(furan-2-yl)-8-(methylamino)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-oxazol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-phenyl-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridazin-3-yl-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-2-yl-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-3-yl-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-pyridin-4-yl-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1H-pyrrol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-(1,3-thiazol-2-yl)-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one;8-(methylamino)-6-thiophen-2-yl-5,8-dihydro-4H-[1,3]thiazolo[4,5-d]azepin-7-one
CID 157193890

Frequently Asked Questions

What is the IUPAC name of benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene?
The IUPAC name of benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene (CID 158514776) is benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene.
What is the SMILES notation for benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene?
The canonical SMILES for benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene is c1c[nH]cn1.c1cc[nH]c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cnccn1.c1cncnc1.c1cocn1.c1cscn1.c1nncs1.
What is the InChIKey of benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene?
The InChIKey is HLMLNYSMWMAVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H5N.2C4H4N2.C4H5N.C4H4O.C4H4S.C3H4N2.C3H3NO.C3H3NS.C2H2N2S/c2*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;3*1-2-5-3-4-1;1-3-4-2-5-1/h1-6H;1-5H;2*1-4H;1-5H;2*1-4H;1-3H,(H,4,5);2*1-3H;1-2H.
What are the key properties of benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene?
benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene has a molecular weight of 845.10 g/mol, XLogP of 10.53, 0 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;furan;1H-imidazole;1,3-oxazole;pyrazine;pyridine;pyrimidine;1H-pyrrole;1,3,4-thiadiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 158514776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).