[4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen

C47H53N13O2S — CID 157172964

About [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen

[4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen (PubChem CID 157172964) has the molecular formula C47H53N13O2S and a molecular weight of 864.10 g/mol. Its IUPAC name is [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen.

Molecular Properties

• Compound Name: [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen
• PubChem CID: 157172964
• Molecular Formula: C47H53N13O2S
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.42
• IUPAC Name: [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen
• SMILES: C.C=C(c1ccc(-c2cnc(C)c(-c3nnc(-c4ccncc4)o3)n2)cc1)N(C)C.Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1nnc(-c2ccccc2)s1.[H][H].[H][H].[H][H]
• InChI: InChI=1S/C24H23N7OS.C22H20N6O.CH4.3H2/c25-21-20(23-30-29-22(33-23)17-5-2-1-3-6-17)28-19(15-27-21)16-7-9-18(10-8-16)24(32)31-13-4-11-26-12-14-31;1-14-20(22-27-26-21(29-22)18-9-11-23-12-10-18)25-19(13-24-14)17-7-5-16(6-8-17)15(2)28(3)4;;;;/h1-3,5-10,15,26H,4,11-14H2,(H2,25,27);5-13H,2H2,1,3-4H3;1H4;3*1H
• InChIKey: ANRKKLJRMJEISX-UHFFFAOYSA-N
• XLogP: 8.82
• TPSA: 190.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen?

The IUPAC name of [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen (CID 157172964) is [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen.

What is the SMILES notation for [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen?

The canonical SMILES for [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen is C.C=C(c1ccc(-c2cnc(C)c(-c3nnc(-c4ccncc4)o3)n2)cc1)N(C)C.Nc1ncc(-c2ccc(C(=O)N3CCCNCC3)cc2)nc1-c1nnc(-c2ccccc2)s1.[H][H].[H][H].[H][H].

What is the InChIKey of [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen?

The InChIKey is ANRKKLJRMJEISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N7OS.C22H20N6O.CH4.3H2/c25-21-20(23-30-29-22(33-23)17-5-2-1-3-6-17)28-19(15-27-21)16-7-9-18(10-8-16)24(32)31-13-4-11-26-12-14-31;1-14-20(22-27-26-21(29-22)18-9-11-23-12-10-18)25-19(13-24-14)17-7-5-16(6-8-17)15(2)28(3)4;;;;/h1-3,5-10,15,26H,4,11-14H2,(H2,25,27);5-13H,2H2,1,3-4H3;1H4;3*1H.

What are the key properties of [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen?

[4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen has a molecular weight of 864.10 g/mol, XLogP of 8.82, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-amino-6-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrazin-2-yl]phenyl]-(1,4-diazepan-1-yl)methanone;N,N-dimethyl-1-[4-[5-methyl-6-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)pyrazin-2-yl]phenyl]ethenamine;methane;molecular hydrogen is sourced from PubChem (CID 157172964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).