1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole

C269H391N21O5S2 — CID 160855640

IUPAC1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CN(C)C.CNC(C)=O.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cn[nH]c1.c1cncnc1
InChIInChI=1S/C9H9N.2C9H7N.14C9H12.C8H6S.2C7H6N2.2C7H8.C6H9NO.C5H7N.4C5H5N.C4H4N2.C4H10.C3H4N2.2C3H7NO.C3H9N.14C2H6.CH5NO2S/c1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-9-7-10-6-5-8(9)3-1;14*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-6-4-2-3-5-6;4*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-4(2)3;1-2-4-5-3-1;2*1-3(5)4-2;1-4(2)3;14*1-2;1-5(2,3)4/h2-7H,1H3;2*1-7H;14*3-8H,1-2H3;1-6H;2*1-5H,(H,8,9);2*2-6H,1H3;1-3H3;2-5H,1H3;4*1-5H;1-4H;4H,1-3H3;1-3H,(H,4,5);2*1-2H3,(H,4,5);1-3H3;14*1-2H3;1H3,(H2,2,3,4)
InChIKeySJURUGKIVSFHCB-UHFFFAOYSA-N
MW4063.36 g/mol
LogP78.46
Rot. Bonds14

About 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole

1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole (PubChem CID 160855640) has the molecular formula C269H391N21O5S2 and a molecular weight of 4063.36 g/mol. Its IUPAC name is 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole.

Molecular Properties

Compound Name1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole
PubChem CID160855640
Molecular FormulaC269H391N21O5S2
Molecular Weight4063.36 g/mol
Exact Mass4060.04
IUPAC Name1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CN(C)C.CNC(C)=O.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cn[nH]c1.c1cncnc1
InChIInChI=1S/C9H9N.2C9H7N.14C9H12.C8H6S.2C7H6N2.2C7H8.C6H9NO.C5H7N.4C5H5N.C4H4N2.C4H10.C3H4N2.2C3H7NO.C3H9N.14C2H6.CH5NO2S/c1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-9-7-10-6-5-8(9)3-1;14*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-6-4-2-3-5-6;4*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-4(2)3;1-2-4-5-3-1;2*1-3(5)4-2;1-4(2)3;14*1-2;1-5(2,3)4/h2-7H,1H3;2*1-7H;14*3-8H,1-2H3;1-6H;2*1-5H,(H,8,9);2*2-6H,1H3;1-3H3;2-5H,1H3;4*1-5H;1-4H;4H,1-3H3;1-3H,(H,4,5);2*1-2H3,(H,4,5);1-3H3;14*1-2H3;1H3,(H2,2,3,4)
InChIKeySJURUGKIVSFHCB-UHFFFAOYSA-N
XLogP78.46
TPSA346.65 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms297
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004063.36
LogP ≤ 578.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole?
The IUPAC name of 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole (CID 160855640) is 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole.
What is the SMILES notation for 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole?
The canonical SMILES for 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC(C)C.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CC(C)c1ccccc1.CN(C)C.CNC(C)=O.CNC(C)=O.CS(N)(=O)=O.Cc1ccccc1.Cc1ccccc1.Cc1noc(C)c1C.Cn1ccc2ccccc21.Cn1cccc1.c1ccc2[nH]cnc2c1.c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2cnccc2c1.c1ccc2sccc2c1.c1ccncc1.c1ccncc1.c1ccncc1.c1ccncc1.c1cn[nH]c1.c1cncnc1.
What is the InChIKey of 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole?
The InChIKey is SJURUGKIVSFHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N.2C9H7N.14C9H12.C8H6S.2C7H6N2.2C7H8.C6H9NO.C5H7N.4C5H5N.C4H4N2.C4H10.C3H4N2.2C3H7NO.C3H9N.14C2H6.CH5NO2S/c1-10-7-6-8-4-2-3-5-9(8)10;2*1-2-4-9-7-10-6-5-8(9)3-1;14*1-8(2)9-6-4-3-5-7-9;1-2-4-8-7(3-1)5-6-9-8;1-2-4-7-6(3-1)8-5-9-7;1-2-4-7-6(3-1)5-8-9-7;2*1-7-5-3-2-4-6-7;1-4-5(2)7-8-6(4)3;1-6-4-2-3-5-6;4*1-2-4-6-5-3-1;1-2-5-4-6-3-1;1-4(2)3;1-2-4-5-3-1;2*1-3(5)4-2;1-4(2)3;14*1-2;1-5(2,3)4/h2-7H,1H3;2*1-7H;14*3-8H,1-2H3;1-6H;2*1-5H,(H,8,9);2*2-6H,1H3;1-3H3;2-5H,1H3;4*1-5H;1-4H;4H,1-3H3;1-3H,(H,4,5);2*1-2H3,(H,4,5);1-3H3;14*1-2H3;1H3,(H2,2,3,4).
What are the key properties of 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole?
1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole has a molecular weight of 4063.36 g/mol, XLogP of 78.46, 14 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazole;1-benzothiophene;cumene;N,N-dimethylmethanamine;ethane;1H-indazole;isoquinoline;methanesulfonamide;bis(N-methylacetamide);1-methylindole;2-methylpropane;1-methylpyrrole;1H-pyrazole;tetrakis(pyridine);pyrimidine;toluene;3,4,5-trimethyl-1,2-oxazole is sourced from PubChem (CID 160855640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).