[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone

C22H22N4O2 — CID 95822457

IUPAC[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccccn3)C2)c1
InChIInChI=1S/C22H22N4O2/c1-16-6-4-8-18(14-16)28-21-20(24-11-12-25-21)17-7-5-13-26(15-17)22(27)19-9-2-3-10-23-19/h2-4,6,8-12,14,17H,5,7,13,15H2,1H3/t17-/m0/s1
InChIKeyUUEBYUVIRCAFRE-KRWDZBQOSA-N
MW374.44 g/mol
LogP3.99
Rot. Bonds4

About [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone

[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 95822457) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID95822457
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC Name[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccccn3)C2)c1
InChIInChI=1S/C22H22N4O2/c1-16-6-4-8-18(14-16)28-21-20(24-11-12-25-21)17-7-5-13-26(15-17)22(27)19-9-2-3-10-23-19/h2-4,6,8-12,14,17H,5,7,13,15H2,1H3/t17-/m0/s1
InChIKeyUUEBYUVIRCAFRE-KRWDZBQOSA-N
XLogP3.99
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]ethanone
CID 95821922
2-methyl-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 175656534
3-chloro-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 175656949
3-methoxy-1-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]propan-1-one
CID 110256428
[3-(3-methylphenyl)piperidin-1-yl]-pyridin-2-ylmethanone
CID 70706897
[(3R)-3-[3-(3-fluorophenoxy)pyrazin-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95822353
[2-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150630
[3-(imidazol-1-ylmethyl)phenyl]-[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 125015528
[3-(imidazol-1-ylmethyl)phenyl]-[3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 110150633
[3-[(2-methylimidazol-1-yl)methyl]phenyl]-[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]methanone
CID 129453360
[(3R)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-[4-(4-methylphenyl)oxan-4-yl]methanone
CID 129453578
(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)-[(3S)-3-(3-phenoxypyrazin-2-yl)piperidin-1-yl]methanone
CID 124981897

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone (CID 95822457) is [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone is Cc1cccc(Oc2nccnc2[C@H]2CCCN(C(=O)c3ccccn3)C2)c1.
What is the InChIKey of [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is UUEBYUVIRCAFRE-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-16-6-4-8-18(14-16)28-21-20(24-11-12-25-21)17-7-5-13-26(15-17)22(27)19-9-2-3-10-23-19/h2-4,6,8-12,14,17H,5,7,13,15H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone?
[(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 374.44 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[3-(3-methylphenoxy)pyrazin-2-yl]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 95822457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).