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

C23H29N5O7S — CID 22430582

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

5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (PubChem CID 22430582) has the molecular formula C23H29N5O7S and a molecular weight of 519.58 g/mol. Its IUPAC name is 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
• PubChem CID: 22430582
• Molecular Formula: C23H29N5O7S
• Molecular Weight: 519.58 g/mol
• Exact Mass: 519.18
• IUPAC Name: 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione
• SMILES: Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1
• InChI: InChI=1S/C23H29N5O7S/c1-15-20(21(29)25-23(31)24-15)36(32,33)28-6-4-17(5-7-28)22(30)27-10-8-26(9-11-27)13-16-2-3-18-19(12-16)35-14-34-18/h2-3,12,17H,4-11,13-14H2,1H3,(H2,24,25,29,31)
• InChIKey: OEZUVQWOTNYOIN-UHFFFAOYSA-N
• XLogP: -0.15
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.58
LogP ≤ 5	-0.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

The IUPAC name of 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione (CID 22430582) is 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione.

What is the SMILES notation for 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

The canonical SMILES for 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)CC1.

What is the InChIKey of 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

The InChIKey is OEZUVQWOTNYOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O7S/c1-15-20(21(29)25-23(31)24-15)36(32,33)28-6-4-17(5-7-28)22(30)27-10-8-26(9-11-27)13-16-2-3-18-19(12-16)35-14-34-18/h2-3,12,17H,4-11,13-14H2,1H3,(H2,24,25,29,31).

What are the key properties of 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione?

5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione has a molecular weight of 519.58 g/mol, XLogP of -0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 22430582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).