3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea

C20H33FN4O3S — CID 142209237

IUPAC3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(C)(=O)O)CC1
InChIInChI=1S/C20H33FN4O3S/c1-23(17-10-14-25(15-11-17)29(2,3,27)28)20(26)22-16-8-12-24(13-9-16)19-7-5-4-6-18(19)21/h4-7,16-17H,8-15H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyIINCFDDCTKHXBJ-UHFFFAOYSA-N
MW428.57 g/mol
LogP2.37
Rot. Bonds4

About 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea

3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea (PubChem CID 142209237) has the molecular formula C20H33FN4O3S and a molecular weight of 428.57 g/mol. Its IUPAC name is 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea
PubChem CID142209237
Molecular FormulaC20H33FN4O3S
Molecular Weight428.57 g/mol
Exact Mass428.23
IUPAC Name3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(C)(=O)O)CC1
InChIInChI=1S/C20H33FN4O3S/c1-23(17-10-14-25(15-11-17)29(2,3,27)28)20(26)22-16-8-12-24(13-9-16)19-7-5-4-6-18(19)21/h4-7,16-17H,8-15H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyIINCFDDCTKHXBJ-UHFFFAOYSA-N
XLogP2.37
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea (CID 142209237) is 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea is CN(C(=O)NC1CCN(c2ccccc2F)CC1)C1CCN(S(C)(C)(=O)O)CC1.
What is the InChIKey of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea?
The InChIKey is IINCFDDCTKHXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O3S/c1-23(17-10-14-25(15-11-17)29(2,3,27)28)20(26)22-16-8-12-24(13-9-16)19-7-5-4-6-18(19)21/h4-7,16-17H,8-15H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea?
3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea has a molecular weight of 428.57 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-fluorophenyl)piperidin-4-yl]-1-[1-(hydroxy-dimethyl-oxo-λ6-sulfanyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 142209237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).