cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene

C41H46N12O4S3 — CID 159670589

IUPACcyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1cscn1
InChIInChI=1S/C5H6.2C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.C2H2N2O/c7*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1/h1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H;1-2H
InChIKeyMTYIKINGHMSDNQ-UHFFFAOYSA-N
MW867.10 g/mol
LogP11.25
Rot. Bonds

About cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene

cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene (PubChem CID 159670589) has the molecular formula C41H46N12O4S3 and a molecular weight of 867.10 g/mol. Its IUPAC name is cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene.

Molecular Properties

Compound Namecyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
PubChem CID159670589
Molecular FormulaC41H46N12O4S3
Molecular Weight867.10 g/mol
Exact Mass866.29
IUPAC Namecyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
SMILESC1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1cscn1
InChIInChI=1S/C5H6.2C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.C2H2N2O/c7*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1/h1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H;1-2H
InChIKeyMTYIKINGHMSDNQ-UHFFFAOYSA-N
XLogP11.25
TPSA204.06 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.10
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Analyze cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene with MolForge

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Related Compounds

2-[1-(furan-2-yl)-1-(1,2-oxazol-3-yl)-2-(2H-tetrazol-5-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-1-thiophen-2-yl-3H-thiadiazol-1-yl]-1,3-oxazole
CID 141026542
furan;oxadiazole;bis(1,3-oxazole);2H-pyran;4H-pyran;1,2-thiazole;1,3-thiazole;thiophene
CID 157601814
Ethane;furan;bis(1-methylpyrazole);bis(1-methylpyrrole);1,2-oxazole;1,3-oxazole;1,2-thiazole;1,3-thiazole;thiophene
CID 157801845
cyclopenta-1,3-diene;ethane;furan;2H-imidazole;4H-imidazole;methane;henicosakis(2-methylpropane);1,2,4-oxadiazole;1,2,5-oxadiazole;bis(1,3,4-oxadiazole);1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2,4-thiadiazole;1,2,5-thiadiazole;bis(1,3,4-thiadiazole);1,2-thiazole;1,3-thiazole;thiophene
CID 158022670
CID 158131853
CID 158131853
Ethane;5-methyl-4,5-dihydro-1,2-thiazole;2-methylfuran;3-methylfuran;2-methyl-1,3-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole;2-methylthiolane;2-methylthiophene;3-methylthiophene
CID 158377638
cyclopenta-1,3-diene;furan;1-methylimidazole;1,2-oxazole;1,3-oxazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158394644
furan;1,2-oxazole;1,3-oxazole;1H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 158545313
cyclopenta-1,3-diene;furan;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene
CID 158591975
3-Methylfuran;2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,2-thiazole;4-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole
CID 158769832
cyclopenta-1,3-diene;furan;1-methylimidazole;1,2,4-oxadiazole;1,3,4-oxadiazole;1,2-oxazole;1,3-oxazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2,4-thiadiazole;1,3,4-thiadiazole;1,2-thiazole;1,3-thiazole;thiophene
CID 158922572
tetrakis(cyclopenta-1,3-diene);furan;bis(1,3-oxazole);tetrakis(3H-pyrrole);bis(1,3-thiazole);thiophene
CID 158937383

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The IUPAC name of cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene (CID 159670589) is cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene.
What is the SMILES notation for cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The canonical SMILES for cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene is C1=CCC=C1.C1=CCN=C1.C1=CN=CC1.C1=CN=NC1.C1=NN=CC1.c1ccoc1.c1ccsc1.c1cnoc1.c1cnsc1.c1cocn1.c1conn1.c1cscn1.
What is the InChIKey of cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
The InChIKey is MTYIKINGHMSDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6.2C4H5N.C4H4O.C4H4S.2C3H4N2.2C3H3NO.2C3H3NS.C2H2N2O/c7*1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-3-4-1;1-2-4-5-3-1;1-2-5-4-3-1/h1-4H,5H2;1,3-4H,2H2;1-3H,4H2;2*1-4H;2-3H,1H2;1-2H,3H2;4*1-3H;1-2H.
What are the key properties of cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene?
cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene has a molecular weight of 867.10 g/mol, XLogP of 11.25, 0 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;furan;oxadiazole;1,2-oxazole;1,3-oxazole;3H-pyrazole;4H-pyrazole;2H-pyrrole;3H-pyrrole;1,2-thiazole;1,3-thiazole;thiophene is sourced from PubChem (CID 159670589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).