N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine

C25H26N6O3S — CID 135132452

IUPACN-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2nnc(-c3cncc(-c4ccc(S(=O)(=O)C5CCN(C)C5)cc4)n3)o2)cc1
InChIInChI=1S/C25H26N6O3S/c1-26-13-17-3-5-19(6-4-17)24-29-30-25(34-24)23-15-27-14-22(28-23)18-7-9-20(10-8-18)35(32,33)21-11-12-31(2)16-21/h3-10,14-15,21,26H,11-13,16H2,1-2H3
InChIKeyPBVRPTSTIFEXTN-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.06
Rot. Bonds7

About N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine

N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine (PubChem CID 135132452) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
PubChem CID135132452
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC NameN-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine
SMILESCNCc1ccc(-c2nnc(-c3cncc(-c4ccc(S(=O)(=O)C5CCN(C)C5)cc4)n3)o2)cc1
InChIInChI=1S/C25H26N6O3S/c1-26-13-17-3-5-19(6-4-17)24-29-30-25(34-24)23-15-27-14-22(28-23)18-7-9-20(10-8-18)35(32,33)21-11-12-31(2)16-21/h3-10,14-15,21,26H,11-13,16H2,1-2H3
InChIKeyPBVRPTSTIFEXTN-UHFFFAOYSA-N
XLogP3.06
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?
The IUPAC name of N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine (CID 135132452) is N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?
The canonical SMILES for N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine is CNCc1ccc(-c2nnc(-c3cncc(-c4ccc(S(=O)(=O)C5CCN(C)C5)cc4)n3)o2)cc1.
What is the InChIKey of N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?
The InChIKey is PBVRPTSTIFEXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-26-13-17-3-5-19(6-4-17)24-29-30-25(34-24)23-15-27-14-22(28-23)18-7-9-20(10-8-18)35(32,33)21-11-12-31(2)16-21/h3-10,14-15,21,26H,11-13,16H2,1-2H3.
What are the key properties of N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine?
N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine has a molecular weight of 490.59 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[4-[5-[6-[4-(1-methylpyrrolidin-3-yl)sulfonylphenyl]pyrazin-2-yl]-1,3,4-oxadiazol-2-yl]phenyl]methanamine is sourced from PubChem (CID 135132452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).