(4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

C22H31N5O3S — CID 5308663

IUPAC(4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H31N5O3S/c1-17-21(18(2)24(3)23-17)31(29,30)27-11-7-8-19(16-27)22(28)26-14-12-25(13-15-26)20-9-5-4-6-10-20/h4-6,9-10,19H,7-8,11-16H2,1-3H3
InChIKeyUGRKKSWIDPTKJP-UHFFFAOYSA-N
MW445.59 g/mol
LogP1.79
Rot. Bonds4

About (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone

(4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (PubChem CID 5308663) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name(4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
PubChem CID5308663
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name(4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1
InChIInChI=1S/C22H31N5O3S/c1-17-21(18(2)24(3)23-17)31(29,30)27-11-7-8-19(16-27)22(28)26-14-12-25(13-15-26)20-9-5-4-6-10-20/h4-6,9-10,19H,7-8,11-16H2,1-3H3
InChIKeyUGRKKSWIDPTKJP-UHFFFAOYSA-N
XLogP1.79
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The IUPAC name of (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone (CID 5308663) is (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is Cc1nn(C)c(C)c1S(=O)(=O)N1CCCC(C(=O)N2CCN(c3ccccc3)CC2)C1.
What is the InChIKey of (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
The InChIKey is UGRKKSWIDPTKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-17-21(18(2)24(3)23-17)31(29,30)27-11-7-8-19(16-27)22(28)26-14-12-25(13-15-26)20-9-5-4-6-10-20/h4-6,9-10,19H,7-8,11-16H2,1-3H3.
What are the key properties of (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone?
(4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone has a molecular weight of 445.59 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylpiperazin-1-yl)-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 5308663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).