1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen

C68H77N13O9S3 — CID 157363287

IUPAC1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen
SMILESCCS(=O)(=O)N1CC=C(c2cnc(C)c(-c3nnc(-c4ccccc4)o3)c2)CC1.CNCc1ccc(-c2nnc(-c3cc(-c4cnc(S(O)(O)C(C)C)cn4)cnc3C)o2)cc1.Cc1ccc(-c2cc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cn4)cnc3C)on2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H23N3O3S.C23H26N6O3S.C21H22N4O3S.3H2/c1-15(2)31(28,29)20-9-10-22(26-14-20)19-11-21(17(4)25-13-19)24-12-23(27-30-24)18-7-5-16(3)6-8-18;1-14(2)33(30,31)21-13-26-20(12-27-21)18-9-19(15(3)25-11-18)23-29-28-22(32-23)17-7-5-16(6-8-17)10-24-4;1-3-29(26,27)25-11-9-16(10-12-25)18-13-19(15(2)22-14-18)21-24-23-20(28-21)17-7-5-4-6-8-17;;;/h5-15H,1-4H3;5-9,11-14,24,30-31H,10H2,1-4H3;4-9,13-14H,3,10-12H2,1-2H3;3*1H
InChIKeyBIWRWQAAFLCRLJ-UHFFFAOYSA-N
MW1316.65 g/mol
LogP14.35
Rot. Bonds17

About 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen

1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen (PubChem CID 157363287) has the molecular formula C68H77N13O9S3 and a molecular weight of 1316.65 g/mol. Its IUPAC name is 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen.

Molecular Properties

Compound Name1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen
PubChem CID157363287
Molecular FormulaC68H77N13O9S3
Molecular Weight1316.65 g/mol
Exact Mass1315.51
IUPAC Name1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen
SMILESCCS(=O)(=O)N1CC=C(c2cnc(C)c(-c3nnc(-c4ccccc4)o3)c2)CC1.CNCc1ccc(-c2nnc(-c3cc(-c4cnc(S(O)(O)C(C)C)cn4)cnc3C)o2)cc1.Cc1ccc(-c2cc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cn4)cnc3C)on2)cc1.[H][H].[H][H].[H][H]
InChIInChI=1S/C24H23N3O3S.C23H26N6O3S.C21H22N4O3S.3H2/c1-15(2)31(28,29)20-9-10-22(26-14-20)19-11-21(17(4)25-13-19)24-12-23(27-30-24)18-7-5-16(3)6-8-18;1-14(2)33(30,31)21-13-26-20(12-27-21)18-9-19(15(3)25-11-18)23-29-28-22(32-23)17-7-5-16(6-8-17)10-24-4;1-3-29(26,27)25-11-9-16(10-12-25)18-13-19(15(2)22-14-18)21-24-23-20(28-21)17-7-5-4-6-8-17;;;/h5-15H,1-4H3;5-9,11-14,24,30-31H,10H2,1-4H3;4-9,13-14H,3,10-12H2,1-2H3;3*1H
InChIKeyBIWRWQAAFLCRLJ-UHFFFAOYSA-N
XLogP14.35
TPSA305.22 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.65
LogP ≤ 514.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Analyze 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen?
The IUPAC name of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen (CID 157363287) is 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen.
What is the SMILES notation for 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen?
The canonical SMILES for 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen is CCS(=O)(=O)N1CC=C(c2cnc(C)c(-c3nnc(-c4ccccc4)o3)c2)CC1.CNCc1ccc(-c2nnc(-c3cc(-c4cnc(S(O)(O)C(C)C)cn4)cnc3C)o2)cc1.Cc1ccc(-c2cc(-c3cc(-c4ccc(S(=O)(=O)C(C)C)cn4)cnc3C)on2)cc1.[H][H].[H][H].[H][H].
What is the InChIKey of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen?
The InChIKey is BIWRWQAAFLCRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S.C23H26N6O3S.C21H22N4O3S.3H2/c1-15(2)31(28,29)20-9-10-22(26-14-20)19-11-21(17(4)25-13-19)24-12-23(27-30-24)18-7-5-16(3)6-8-18;1-14(2)33(30,31)21-13-26-20(12-27-21)18-9-19(15(3)25-11-18)23-29-28-22(32-23)17-7-5-16(6-8-17)10-24-4;1-3-29(26,27)25-11-9-16(10-12-25)18-13-19(15(2)22-14-18)21-24-23-20(28-21)17-7-5-4-6-8-17;;;/h5-15H,1-4H3;5-9,11-14,24,30-31H,10H2,1-4H3;4-9,13-14H,3,10-12H2,1-2H3;3*1H.
What are the key properties of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen?
1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen has a molecular weight of 1316.65 g/mol, XLogP of 14.35, 17 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-2-methyl-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine;2-[5-(1-ethylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-2-methyl-3-pyridinyl]-5-phenyl-1,3,4-oxadiazole;3-(4-methylphenyl)-5-[2-methyl-5-(5-propan-2-ylsulfonyl-2-pyridinyl)-3-pyridinyl]-1,2-oxazole;molecular hydrogen is sourced from PubChem (CID 157363287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).