5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione

C23H30N4O5S — CID 6324564

IUPAC5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H30N4O5S/c1-16-20(21(28)25-23(30)24-16)33(31,32)27-11-5-8-19(15-27)22(29)26-12-9-18(10-13-26)14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3,(H2,24,25,28,30)
InChIKeyJKDAEOFCMIENSQ-UHFFFAOYSA-N
MW474.58 g/mol
LogP1.25
Rot. Bonds5

About 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione

5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 6324564) has the molecular formula C23H30N4O5S and a molecular weight of 474.58 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID6324564
Molecular FormulaC23H30N4O5S
Molecular Weight474.58 g/mol
Exact Mass474.19
IUPAC Name5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
SMILESCc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H30N4O5S/c1-16-20(21(28)25-23(30)24-16)33(31,32)27-11-5-8-19(15-27)22(29)26-12-9-18(10-13-26)14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3,(H2,24,25,28,30)
InChIKeyJKDAEOFCMIENSQ-UHFFFAOYSA-N
XLogP1.25
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 6324564) is 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCCC(C(=O)N2CCC(Cc3ccccc3)CC2)C1.
What is the InChIKey of 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is JKDAEOFCMIENSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O5S/c1-16-20(21(28)25-23(30)24-16)33(31,32)27-11-5-8-19(15-27)22(29)26-12-9-18(10-13-26)14-17-6-3-2-4-7-17/h2-4,6-7,18-19H,5,8-15H2,1H3,(H2,24,25,28,30).
What are the key properties of 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 474.58 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 6324564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).