2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile

C24H24N8O2S — CID 137495856

IUPAC2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile
SMILESCc1ccsc1-c1nnc(-c2nc(-c3ccc(C(O)N4CCCNCC4)cc3C#N)cnc2N)o1
InChIInChI=1S/C24H24N8O2S/c1-14-5-10-35-20(14)23-31-30-22(34-23)19-21(26)28-13-18(29-19)17-4-3-15(11-16(17)12-25)24(33)32-8-2-6-27-7-9-32/h3-5,10-11,13,24,27,33H,2,6-9H2,1H3,(H2,26,28)
InChIKeyUOGXDTZUKFKUNL-UHFFFAOYSA-N
MW488.58 g/mol
LogP2.97
Rot. Bonds5

About 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile

2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile (PubChem CID 137495856) has the molecular formula C24H24N8O2S and a molecular weight of 488.58 g/mol. Its IUPAC name is 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile.

Molecular Properties

Compound Name2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile
PubChem CID137495856
Molecular FormulaC24H24N8O2S
Molecular Weight488.58 g/mol
Exact Mass488.17
IUPAC Name2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile
SMILESCc1ccsc1-c1nnc(-c2nc(-c3ccc(C(O)N4CCCNCC4)cc3C#N)cnc2N)o1
InChIInChI=1S/C24H24N8O2S/c1-14-5-10-35-20(14)23-31-30-22(34-23)19-21(26)28-13-18(29-19)17-4-3-15(11-16(17)12-25)24(33)32-8-2-6-27-7-9-32/h3-5,10-11,13,24,27,33H,2,6-9H2,1H3,(H2,26,28)
InChIKeyUOGXDTZUKFKUNL-UHFFFAOYSA-N
XLogP2.97
TPSA150.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile?
The IUPAC name of 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile (CID 137495856) is 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile.
What is the SMILES notation for 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile?
The canonical SMILES for 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile is Cc1ccsc1-c1nnc(-c2nc(-c3ccc(C(O)N4CCCNCC4)cc3C#N)cnc2N)o1.
What is the InChIKey of 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile?
The InChIKey is UOGXDTZUKFKUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2S/c1-14-5-10-35-20(14)23-31-30-22(34-23)19-21(26)28-13-18(29-19)17-4-3-15(11-16(17)12-25)24(33)32-8-2-6-27-7-9-32/h3-5,10-11,13,24,27,33H,2,6-9H2,1H3,(H2,26,28).
What are the key properties of 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile?
2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile has a molecular weight of 488.58 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-[1,4-diazepan-1-yl(hydroxy)methyl]benzonitrile is sourced from PubChem (CID 137495856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).