1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C25H32N4O2S — CID 1253419

IUPAC1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30)
InChIKeyCIWNUMRVLNMGCJ-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.58
Rot. Bonds7

About 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 1253419) has the molecular formula C25H32N4O2S and a molecular weight of 452.62 g/mol. Its IUPAC name is 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
PubChem CID1253419
Molecular FormulaC25H32N4O2S
Molecular Weight452.62 g/mol
Exact Mass452.22
IUPAC Name1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide
SMILESNC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1
InChIInChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30)
InChIKeyCIWNUMRVLNMGCJ-UHFFFAOYSA-N
XLogP3.58
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The IUPAC name of 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 1253419) is 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The canonical SMILES for 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide is NC(=O)C1(N2CCCCC2)CCN(CC(=O)Nc2ccccc2Sc2ccccc2)CC1.
What is the InChIKey of 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
The InChIKey is CIWNUMRVLNMGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2S/c26-24(31)25(29-15-7-2-8-16-29)13-17-28(18-14-25)19-23(30)27-21-11-5-6-12-22(21)32-20-9-3-1-4-10-20/h1,3-6,9-12H,2,7-8,13-19H2,(H2,26,31)(H,27,30).
What are the key properties of 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide?
1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 452.62 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(2-phenylsulfanylanilino)ethyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 1253419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).