N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide

C23H33N5O6S — CID 24687169

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O6S/c1-3-4-13-28-20(24)19(21(29)25-23(28)31)27(14-15-34-2)22(30)17-9-8-10-18(16-17)35(32,33)26-11-6-5-7-12-26/h8-10,16H,3-7,11-15,24H2,1-2H3,(H,25,29,31)
InChIKeyQOKRKSBSWKPWOQ-UHFFFAOYSA-N
MW507.61 g/mol
LogP1.39
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide (PubChem CID 24687169) has the molecular formula C23H33N5O6S and a molecular weight of 507.61 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide
PubChem CID24687169
Molecular FormulaC23H33N5O6S
Molecular Weight507.61 g/mol
Exact Mass507.22
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C23H33N5O6S/c1-3-4-13-28-20(24)19(21(29)25-23(28)31)27(14-15-34-2)22(30)17-9-8-10-18(16-17)35(32,33)26-11-6-5-7-12-26/h8-10,16H,3-7,11-15,24H2,1-2H3,(H,25,29,31)
InChIKeyQOKRKSBSWKPWOQ-UHFFFAOYSA-N
XLogP1.39
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.61
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide (CID 24687169) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide is CCCCn1c(N)c(N(CCOC)C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide?
The InChIKey is QOKRKSBSWKPWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O6S/c1-3-4-13-28-20(24)19(21(29)25-23(28)31)27(14-15-34-2)22(30)17-9-8-10-18(16-17)35(32,33)26-11-6-5-7-12-26/h8-10,16H,3-7,11-15,24H2,1-2H3,(H,25,29,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide has a molecular weight of 507.61 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methoxyethyl)-3-piperidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 24687169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).