ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene

C42H81N5O2S2 — CID 162158797

IUPACethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene
SMILESCC.CC.CC.CC(C)C.CC(C)C.CC(C)C.Cc1nc(C(C)C)no1.Cc1nnc(C(C)C)s1.c1cc[nH]c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C6H10N2O.C6H10N2S.C4H5N.C4H4O.C4H4S.3C4H10.3C2H6/c1-4(2)6-7-5(3)9-8-6;1-4(2)6-8-7-5(3)9-6;3*1-2-4-5-3-1;3*1-4(2)3;3*1-2/h2*4H,1-3H3;1-5H;2*1-4H;3*4H,1-3H3;3*1-2H3
InChIKeyZMEOYIBHNIUDRR-UHFFFAOYSA-N
MW752.28 g/mol
LogP15.58
Rot. Bonds2

About ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene

ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene (PubChem CID 162158797) has the molecular formula C42H81N5O2S2 and a molecular weight of 752.28 g/mol. Its IUPAC name is ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene.

Molecular Properties

Compound Nameethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene
PubChem CID162158797
Molecular FormulaC42H81N5O2S2
Molecular Weight752.28 g/mol
Exact Mass751.58
IUPAC Nameethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene
SMILESCC.CC.CC.CC(C)C.CC(C)C.CC(C)C.Cc1nc(C(C)C)no1.Cc1nnc(C(C)C)s1.c1cc[nH]c1.c1ccoc1.c1ccsc1
InChIInChI=1S/C6H10N2O.C6H10N2S.C4H5N.C4H4O.C4H4S.3C4H10.3C2H6/c1-4(2)6-7-5(3)9-8-6;1-4(2)6-8-7-5(3)9-6;3*1-2-4-5-3-1;3*1-4(2)3;3*1-2/h2*4H,1-3H3;1-5H;2*1-4H;3*4H,1-3H3;3*1-2H3
InChIKeyZMEOYIBHNIUDRR-UHFFFAOYSA-N
XLogP15.58
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.28
LogP ≤ 515.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene with MolForge

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Related Compounds

furan;tris(2-methylpropane);1H-pyrrole;thiophene
CID 160703850
5-methyl-3-propan-2-yl-1,2,4-oxadiazole
CID 18785175
ethane;2-methyl-5-propan-2-yl-1,3,4-oxadiazole;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;5-methyl-3-propan-2-yl-1,2,4-thiadiazole;2-propan-2-yl-1,3-benzothiazole;2-propan-2-yl-1,3-benzoxazole
CID 162145621
2-chloro-5-propan-2-ylthiophene;5-methyl-3-propan-2-yl-1,2,4-oxadiazole;1-propan-2-ylpyrrole;5-propan-2-yl-2H-tetrazole
CID 160794119
1H-pyrrole;thiophene
CID 22609183
methane;5-(2-methylpropyl)-3-propan-2-yl-1,2,4-oxadiazole;2-(2-methylpropyl)-5-propan-2-yl-1,3,4-thiadiazole
CID 158726243
1-(5-methyl-1,2,4-oxadiazol-3-yl)ethanol
CID 75525832
5-(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 72903499
bis(3,5-di(propan-2-yl)-1,2,4-oxadiazole);bis(3,5-di(propan-2-yl)-1,2,4-thiadiazole);4-methyl-2,5-di(propan-2-yl)-1,3-oxazole;bis(4-methyl-2,5-di(propan-2-yl)-1,3-thiazole);bis(5-methyl-2,4-di(propan-2-yl)-1,3-thiazole);4-methyl-3,5-di(propan-2-yl)-1,2,4-triazole
CID 157158452
5-methyl-3-(2-methylpentan-3-yl)-1,2,4-oxadiazole
CID 91277135
benzene;furan;1H-imidazole;tetradecakis(2-methylpropane);1,3-oxazole;pyrazine;pyridazine;pyridine;pyrimidine;bis(1H-pyrrole);1,3-thiazole;thiophene
CID 167560901
5-methyl-3-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]-1,2,4-oxadiazole
CID 47025975

Frequently Asked Questions

What is the IUPAC name of ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene?
The IUPAC name of ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene (CID 162158797) is ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene.
What is the SMILES notation for ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene?
The canonical SMILES for ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene is CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.Cc1nc(C(C)C)no1.Cc1nnc(C(C)C)s1.c1cc[nH]c1.c1ccoc1.c1ccsc1.
What is the InChIKey of ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene?
The InChIKey is ZMEOYIBHNIUDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O.C6H10N2S.C4H5N.C4H4O.C4H4S.3C4H10.3C2H6/c1-4(2)6-7-5(3)9-8-6;1-4(2)6-8-7-5(3)9-6;3*1-2-4-5-3-1;3*1-4(2)3;3*1-2/h2*4H,1-3H3;1-5H;2*1-4H;3*4H,1-3H3;3*1-2H3.
What are the key properties of ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene?
ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene has a molecular weight of 752.28 g/mol, XLogP of 15.58, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;furan;tris(2-methylpropane);5-methyl-3-propan-2-yl-1,2,4-oxadiazole;2-methyl-5-propan-2-yl-1,3,4-thiadiazole;1H-pyrrole;thiophene is sourced from PubChem (CID 162158797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).