2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile

C24H22N8O2S — CID 59471847

IUPAC2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile
SMILESCc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCNCC4)cc3C#N)cnc2N)o1
InChIInChI=1S/C24H22N8O2S/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/h3-5,10-11,13,27H,2,6-9H2,1H3,(H2,26,28)
InChIKeySLRKPHYIOLKKIG-UHFFFAOYSA-N
MW486.56 g/mol
LogP3.12
Rot. Bonds4

About 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile

2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile (PubChem CID 59471847) has the molecular formula C24H22N8O2S and a molecular weight of 486.56 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-diazepane-1-carbonyl)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-diazepane-1-carbonyl)benzonitrile
PubChem CID59471847
Molecular FormulaC24H22N8O2S
Molecular Weight486.56 g/mol
Exact Mass486.16
IUPAC Name2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile
SMILESCc1ccsc1-c1nnc(-c2nc(-c3ccc(C(=O)N4CCCNCC4)cc3C#N)cnc2N)o1
InChIInChI=1S/C24H22N8O2S/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/h3-5,10-11,13,27H,2,6-9H2,1H3,(H2,26,28)
InChIKeySLRKPHYIOLKKIG-UHFFFAOYSA-N
XLogP3.12
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-diazepane-1-carbonyl)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-diazepane-1-carbonyl)benzonitrile (CID 59471847) is 2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)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-diazepane-1-carbonyl)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-diazepane-1-carbonyl)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-diazepane-1-carbonyl)benzonitrile?
The InChIKey is SLRKPHYIOLKKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2S/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/h3-5,10-11,13,27H,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-diazepane-1-carbonyl)benzonitrile?
2-[5-amino-6-[5-(3-methylthiophen-2-yl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-5-(1,4-diazepane-1-carbonyl)benzonitrile has a molecular weight of 486.56 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 10 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-diazepane-1-carbonyl)benzonitrile is sourced from PubChem (CID 59471847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).