1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one

C25H36ClN5O4S — CID 157154424

IUPAC1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)[C@H]1CN(C2CCN(C3=NN=C(N)C3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C25H36ClN5O4S/c1-2-36(33,34)13-3-4-22(32)23-16-31(21(17-35-23)14-18-5-7-19(26)8-6-18)20-9-11-30(12-10-20)25-15-24(27)28-29-25/h5-8,20-21,23H,2-4,9-17H2,1H3,(H2,27,28)/t21-,23+/m0/s1
InChIKeyALQIZMYVTLNASA-JTHBVZDNSA-N
MW538.11 g/mol
LogP2.27
Rot. Bonds9

About 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one

1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one (PubChem CID 157154424) has the molecular formula C25H36ClN5O4S and a molecular weight of 538.11 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one
PubChem CID157154424
Molecular FormulaC25H36ClN5O4S
Molecular Weight538.11 g/mol
Exact Mass537.22
IUPAC Name1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one
SMILESCCS(=O)(=O)CCCC(=O)[C@H]1CN(C2CCN(C3=NN=C(N)C3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C25H36ClN5O4S/c1-2-36(33,34)13-3-4-22(32)23-16-31(21(17-35-23)14-18-5-7-19(26)8-6-18)20-9-11-30(12-10-20)25-15-24(27)28-29-25/h5-8,20-21,23H,2-4,9-17H2,1H3,(H2,27,28)/t21-,23+/m0/s1
InChIKeyALQIZMYVTLNASA-JTHBVZDNSA-N
XLogP2.27
TPSA117.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.11
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one?
The IUPAC name of 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one (CID 157154424) is 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one is CCS(=O)(=O)CCCC(=O)[C@H]1CN(C2CCN(C3=NN=C(N)C3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one?
The InChIKey is ALQIZMYVTLNASA-JTHBVZDNSA-N. The full InChI is InChI=1S/C25H36ClN5O4S/c1-2-36(33,34)13-3-4-22(32)23-16-31(21(17-35-23)14-18-5-7-19(26)8-6-18)20-9-11-30(12-10-20)25-15-24(27)28-29-25/h5-8,20-21,23H,2-4,9-17H2,1H3,(H2,27,28)/t21-,23+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one?
1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one has a molecular weight of 538.11 g/mol, XLogP of 2.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[1-(5-amino-4H-pyrazol-3-yl)piperidin-4-yl]-5-[(4-chlorophenyl)methyl]morpholin-2-yl]-4-ethylsulfonylbutan-1-one is sourced from PubChem (CID 157154424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).