3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

C20H29FN2O2S — CID 56887529

IUPAC3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccc(F)cc1)N1CCC(N2CCCC(O)C2)CC1
InChIInChI=1S/C20H29FN2O2S/c21-17-5-3-16(4-6-17)15-26-13-9-20(25)22-11-7-18(8-12-22)23-10-1-2-19(24)14-23/h3-6,18-19,24H,1-2,7-15H2
InChIKeyRPFSKKRWCRKABC-UHFFFAOYSA-N
MW380.53 g/mol
LogP2.90
Rot. Bonds6

About 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one

3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one (PubChem CID 56887529) has the molecular formula C20H29FN2O2S and a molecular weight of 380.53 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
PubChem CID56887529
Molecular FormulaC20H29FN2O2S
Molecular Weight380.53 g/mol
Exact Mass380.19
IUPAC Name3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccc(F)cc1)N1CCC(N2CCCC(O)C2)CC1
InChIInChI=1S/C20H29FN2O2S/c21-17-5-3-16(4-6-17)15-26-13-9-20(25)22-11-7-18(8-12-22)23-10-1-2-19(24)14-23/h3-6,18-19,24H,1-2,7-15H2
InChIKeyRPFSKKRWCRKABC-UHFFFAOYSA-N
XLogP2.90
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one (CID 56887529) is 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one is O=C(CCSCc1ccc(F)cc1)N1CCC(N2CCCC(O)C2)CC1.
What is the InChIKey of 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
The InChIKey is RPFSKKRWCRKABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O2S/c21-17-5-3-16(4-6-17)15-26-13-9-20(25)22-11-7-18(8-12-22)23-10-1-2-19(24)14-23/h3-6,18-19,24H,1-2,7-15H2.
What are the key properties of 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one?
3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one has a molecular weight of 380.53 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methylsulfanyl]-1-[4-(3-hydroxypiperidin-1-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56887529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).