N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide

C23H32FN5O6S — CID 24687493

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32FN5O6S/c1-3-4-11-29-20(25)19(21(30)26-23(29)32)28(14-15-35-2)22(31)16-9-12-27(13-10-16)36(33,34)18-7-5-17(24)6-8-18/h5-8,16H,3-4,9-15,25H2,1-2H3,(H,26,30,32)
InChIKeyPKHKZPHXCUGLEI-UHFFFAOYSA-N
MW525.60 g/mol
LogP1.14
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide (PubChem CID 24687493) has the molecular formula C23H32FN5O6S and a molecular weight of 525.60 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
PubChem CID24687493
Molecular FormulaC23H32FN5O6S
Molecular Weight525.60 g/mol
Exact Mass525.21
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide
SMILESCCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O
InChIInChI=1S/C23H32FN5O6S/c1-3-4-11-29-20(25)19(21(30)26-23(29)32)28(14-15-35-2)22(31)16-9-12-27(13-10-16)36(33,34)18-7-5-17(24)6-8-18/h5-8,16H,3-4,9-15,25H2,1-2H3,(H,26,30,32)
InChIKeyPKHKZPHXCUGLEI-UHFFFAOYSA-N
XLogP1.14
TPSA147.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 51.14
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)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide (CID 24687493) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide is CCCCn1c(N)c(N(CCOC)C(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
The InChIKey is PKHKZPHXCUGLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O6S/c1-3-4-11-29-20(25)19(21(30)26-23(29)32)28(14-15-35-2)22(31)16-9-12-27(13-10-16)36(33,34)18-7-5-17(24)6-8-18/h5-8,16H,3-4,9-15,25H2,1-2H3,(H,26,30,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide has a molecular weight of 525.60 g/mol, XLogP of 1.14, 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)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)piperidine-4-carboxamide is sourced from PubChem (CID 24687493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).