cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

C53H57N17O4S4 — CID 158174791

IUPACcyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.C5H6.2C4H4N2.2C4H5N.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;5*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;3*1-2-4-5-3-1/h1-5H;1-4H,5H2;2*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-2H,3H2;4*1-3H;2*1-2H
InChIKeyFXWKEYIOEIOBMQ-UHFFFAOYSA-N
MW1124.42 g/mol
LogP13.38
Rot. Bonds

About cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene

cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 158174791) has the molecular formula C53H57N17O4S4 and a molecular weight of 1124.42 g/mol. Its IUPAC name is cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID158174791
Molecular FormulaC53H57N17O4S4
Molecular Weight1124.42 g/mol
Exact Mass1123.37
IUPAC Namecyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1
InChIInChI=1S/C5H5N.C5H6.2C4H4N2.2C4H5N.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;5*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;3*1-2-4-5-3-1/h1-5H;1-4H,5H2;2*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-2H,3H2;4*1-3H;2*1-2H
InChIKeyFXWKEYIOEIOBMQ-UHFFFAOYSA-N
XLogP13.38
TPSA269.57 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.42
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Analyze cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene with MolForge

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Related Compounds

2-[1-(Furan-2-yl)-5-(1,2-oxazol-3-yl)-1-pyridin-2-yl-1-pyrimidin-2-yl-4-(1,2-thiazol-3-yl)-1-thiophen-2-yl-1,3-thiazol-2-yl]-1,3-oxazole
CID 140993023
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
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
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
azetidine;cyclopentane;1,2-dihydropyridazine;ethane;furan;1H-imidazole;imidazolidine;docosakis(2-methylpropane);morpholine;oxane;1,2-oxazole;1,3-oxazolidine;oxolane;piperazine;piperidine;2H-pyran;1H-pyrazole;pyridine;1H-pyrrole;pyrrolidine;thiadiazole;1,3-thiazole;1,3-thiazolidine;thiophene
CID 157177030
Bis(1,2-dimethylimidazole);1,3-dimethylimidazol-2-one;2-methylfuran;tetrakis(1-methylpyrazole);1-methylpyrrole;bis(2-methyl-1,3-thiazole);1-methyltriazole;1,3-oxazole;tris(pyridine);1,2,3-trimethylpyrrole
CID 157201879
4-Tert-butyl-1,5-dimethyltriazole;5-tert-butyl-1,4-dimethyltriazole;2-tert-butylpyrimidine;cumene;ethane;furan;1-methylimidazole;hexadecakis(2-methylpropane);1-methylpyrazole;1-methylpyrrole;1-methyl-1,2,4-triazole;4-methyl-1,2,4-triazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;1-propan-2-yltetrazole;pyridine;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 157206232
ethane;2-methylfuran;2-methyl-1H-imidazole;5-methyl-1H-imidazole;2-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;1-methylpyrazole;5-methyl-1H-pyrazole;2-methyl-1H-pyrrole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole;2-methylthiophene;bis(5-methyl-1H-1,2,4-triazole)
CID 157215772
2H-azepine;3H-azepine;4H-azepine;benzene;cyclohepta-1,3-diene;cyclohepta-1,3,5-triene;cyclohexa-1,3-diene;cyclohexene;bis(cyclopenta-1,3-diene);1,4-dioxine;1,3-dioxolane;1,3-dithiolane;furan;2H-oxazine;2H-1,3-oxazine;2H-1,4-oxazine;4H-oxazine;4H-1,3-oxazine;4H-1,4-oxazine;6H-oxazine;6H-1,3-oxazine;1,2-oxazole;1,3-oxazole;oxepine;2H-pyran;pyrazine;pyridazine;pyridine;1H-pyridin-2-one;pyrimidine;2H-pyrrole;3H-pyrrole;1,4-thiazepine;4H-1,4-thiazine;1,2-thiazole;1,3-thiazole;thiepine;thiophene;2H-thiopyran;1,2,4-triazine;1,3,5-triazine
CID 157225631
benzene;cyclobutane;cyclohexa-2,4-dien-1-one;cyclohexane;cyclopentane;cyclopropane;furan;1H-imidazole;methylcyclopropane;morpholine;1,2-oxazole;1,3-oxazole;oxolane;piperazine;piperidine;pyrazine;1H-pyrazole;pyridazine;pyridine;pyrimidine;1H-pyrrole;pyrrolidine;1,2,3,4-tetrahydropyridine;1,2-thiazole;1,3-thiazole;thiophene
CID 157243663

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
The IUPAC name of cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene (CID 158174791) is cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene.
What is the SMILES notation for cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
The canonical SMILES for cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.c1ccncc1.c1ccnnc1.c1ccoc1.c1ccsc1.c1cncnc1.c1cnoc1.c1cnon1.c1cnsc1.c1cnsn1.c1cocn1.c1cscn1.
What is the InChIKey of cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
The InChIKey is FXWKEYIOEIOBMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N.C5H6.2C4H4N2.2C4H5N.C4H4O.C4H4S.C3H4N2.2C3H3NO.2C3H3NS.C2H2N2O.C2H2N2S/c1-2-4-6-5-3-1;1-2-4-5-3-1;1-2-5-4-6-3-1;1-2-4-6-5-3-1;5*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;3*1-2-4-5-3-1/h1-5H;1-4H,5H2;2*1-4H;1,3-4H,2H2;1-3H,4H2;2*1-4H;1-2H,3H2;4*1-3H;2*1-2H.
What are the key properties of cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene?
cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 1124.42 g/mol, XLogP of 13.38, 0 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;furan;1,2,5-oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;pyridazine;pyridine;pyrimidine;2H-pyrrole;3H-pyrrole;1,2,5-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 158174791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).