(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one

C16H27N5O3S — CID 97318019

IUPAC(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
SMILESCCCS(=O)(=O)N1CCN([C@H]2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C16H27N5O3S/c1-3-11-25(23,24)20-9-7-19(8-10-20)15-5-4-6-21(16(15)22)14-12-17-18(2)13-14/h12-13,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyHRGBQVYPOZRMJK-HNNXBMFYSA-N
MW369.49 g/mol
LogP0.27
Rot. Bonds5

About (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one

(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one (PubChem CID 97318019) has the molecular formula C16H27N5O3S and a molecular weight of 369.49 g/mol. Its IUPAC name is (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one.

Molecular Properties

Compound Name(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
PubChem CID97318019
Molecular FormulaC16H27N5O3S
Molecular Weight369.49 g/mol
Exact Mass369.18
IUPAC Name(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one
SMILESCCCS(=O)(=O)N1CCN([C@H]2CCCN(c3cnn(C)c3)C2=O)CC1
InChIInChI=1S/C16H27N5O3S/c1-3-11-25(23,24)20-9-7-19(8-10-20)15-5-4-6-21(16(15)22)14-12-17-18(2)13-14/h12-13,15H,3-11H2,1-2H3/t15-/m0/s1
InChIKeyHRGBQVYPOZRMJK-HNNXBMFYSA-N
XLogP0.27
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one?
The IUPAC name of (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one (CID 97318019) is (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one.
What is the SMILES notation for (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one?
The canonical SMILES for (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one is CCCS(=O)(=O)N1CCN([C@H]2CCCN(c3cnn(C)c3)C2=O)CC1.
What is the InChIKey of (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one?
The InChIKey is HRGBQVYPOZRMJK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H27N5O3S/c1-3-11-25(23,24)20-9-7-19(8-10-20)15-5-4-6-21(16(15)22)14-12-17-18(2)13-14/h12-13,15H,3-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one?
(3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one has a molecular weight of 369.49 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(1-methylpyrazol-4-yl)-3-(4-propylsulfonylpiperazin-1-yl)piperidin-2-one is sourced from PubChem (CID 97318019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).