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

C22H29N5O5S — CID 42655923

IUPAC5-[3-(4-benzylpiperazine-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)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H29N5O5S/c1-16-19(20(28)24-22(30)23-16)33(31,32)27-9-5-8-18(15-27)21(29)26-12-10-25(11-13-26)14-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H2,23,24,28,30)
InChIKeyOIQLVGFRUNKHBG-UHFFFAOYSA-N
MW475.57 g/mol
LogP0.12
Rot. Bonds5

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

5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 42655923) has the molecular formula C22H29N5O5S and a molecular weight of 475.57 g/mol. Its IUPAC name is 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
PubChem CID42655923
Molecular FormulaC22H29N5O5S
Molecular Weight475.57 g/mol
Exact Mass475.19
IUPAC Name5-[3-(4-benzylpiperazine-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)N2CCN(Cc3ccccc3)CC2)C1
InChIInChI=1S/C22H29N5O5S/c1-16-19(20(28)24-22(30)23-16)33(31,32)27-9-5-8-18(15-27)21(29)26-12-10-25(11-13-26)14-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H2,23,24,28,30)
InChIKeyOIQLVGFRUNKHBG-UHFFFAOYSA-N
XLogP0.12
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 3245157
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]-N-(3-phenylpropyl)piperidine-3-carboxamide
CID 42653754
1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxylic acid
CID 4290756
5-[3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 3243195
(4-benzylpiperazin-1-yl)-[1-(1H-imidazol-5-ylsulfonyl)piperidin-3-yl]methanone
CID 5307287
N-[(3-chlorophenyl)methyl]-1-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)sulfonyl]piperidine-3-carboxamide
CID 42655209
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3S)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559695
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 28559694
5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
CID 22430582
(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 28633070
[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
CID 29092944

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 42655923) is 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[3-(4-benzylpiperazine-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)N2CCN(Cc3ccccc3)CC2)C1.
What is the InChIKey of 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
The InChIKey is OIQLVGFRUNKHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O5S/c1-16-19(20(28)24-22(30)23-16)33(31,32)27-9-5-8-18(15-27)21(29)26-12-10-25(11-13-26)14-17-6-3-2-4-7-17/h2-4,6-7,18H,5,8-15H2,1H3,(H2,23,24,28,30).
What are the key properties of 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?
5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 475.57 g/mol, XLogP of 0.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 42655923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).