1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide

C20H23FN4O3S — CID 135952808

IUPAC1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide
SMILESCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H23FN4O3S/c1-12-16(10-17(26)25-8-6-14(7-9-25)18(22)27)19(28)24-20(23-12)29-11-13-2-4-15(21)5-3-13/h2-5,14H,6-11H2,1H3,(H2,22,27)(H,23,24,28)
InChIKeyKVOKIHZBMLMCOD-UHFFFAOYSA-N
MW418.49 g/mol
LogP1.78
Rot. Bonds6

About 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide

1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide (PubChem CID 135952808) has the molecular formula C20H23FN4O3S and a molecular weight of 418.49 g/mol. Its IUPAC name is 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide
PubChem CID135952808
Molecular FormulaC20H23FN4O3S
Molecular Weight418.49 g/mol
Exact Mass418.15
IUPAC Name1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide
SMILESCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C20H23FN4O3S/c1-12-16(10-17(26)25-8-6-14(7-9-25)18(22)27)19(28)24-20(23-12)29-11-13-2-4-15(21)5-3-13/h2-5,14H,6-11H2,1H3,(H2,22,27)(H,23,24,28)
InChIKeyKVOKIHZBMLMCOD-UHFFFAOYSA-N
XLogP1.78
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide (CID 135952808) is 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide is Cc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide?
The InChIKey is KVOKIHZBMLMCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN4O3S/c1-12-16(10-17(26)25-8-6-14(7-9-25)18(22)27)19(28)24-20(23-12)29-11-13-2-4-15(21)5-3-13/h2-5,14H,6-11H2,1H3,(H2,22,27)(H,23,24,28).
What are the key properties of 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide?
1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide has a molecular weight of 418.49 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]piperidine-4-carboxamide is sourced from PubChem (CID 135952808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).