1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine

C22H24N6O3S — CID 123337982

IUPAC1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2nnc(-c3cncc(-c4cnc(S(O)(O)C(C)C)cn4)c3)o2)cc1
InChIInChI=1S/C22H24N6O3S/c1-14(2)32(29,30)20-13-25-19(12-26-20)17-8-18(11-24-10-17)22-28-27-21(31-22)16-6-4-15(5-7-16)9-23-3/h4-8,10-14,23,29-30H,9H2,1-3H3
InChIKeyQKJIDDVIWQNOJH-UHFFFAOYSA-N
MW452.54 g/mol
LogP4.49
Rot. Bonds7

About 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine

1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine (PubChem CID 123337982) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
PubChem CID123337982
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Name1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine
SMILESCNCc1ccc(-c2nnc(-c3cncc(-c4cnc(S(O)(O)C(C)C)cn4)c3)o2)cc1
InChIInChI=1S/C22H24N6O3S/c1-14(2)32(29,30)20-13-25-19(12-26-20)17-8-18(11-24-10-17)22-28-27-21(31-22)16-6-4-15(5-7-16)9-23-3/h4-8,10-14,23,29-30H,9H2,1-3H3
InChIKeyQKJIDDVIWQNOJH-UHFFFAOYSA-N
XLogP4.49
TPSA130.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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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]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine (CID 123337982) is 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine is CNCc1ccc(-c2nnc(-c3cncc(-c4cnc(S(O)(O)C(C)C)cn4)c3)o2)cc1.
What is the InChIKey of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine?
The InChIKey is QKJIDDVIWQNOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-14(2)32(29,30)20-13-25-19(12-26-20)17-8-18(11-24-10-17)22-28-27-21(31-22)16-6-4-15(5-7-16)9-23-3/h4-8,10-14,23,29-30H,9H2,1-3H3.
What are the key properties of 1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine?
1-[4-[5-[5-[5-[dihydroxy(propan-2-yl)-λ4-sulfanyl]pyrazin-2-yl]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine has a molecular weight of 452.54 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 9 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]-3-pyridinyl]-1,3,4-oxadiazol-2-yl]phenyl]-N-methylmethanamine is sourced from PubChem (CID 123337982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).