1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one

C27H33Cl2N3OS — CID 10864234

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCSCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H33Cl2N3OS/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2
InChIKeyHUERSZSCUMQRFY-UHFFFAOYSA-N
MW518.55 g/mol
LogP5.18
Rot. Bonds7

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one (PubChem CID 10864234) has the molecular formula C27H33Cl2N3OS and a molecular weight of 518.55 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
PubChem CID10864234
Molecular FormulaC27H33Cl2N3OS
Molecular Weight518.55 g/mol
Exact Mass517.17
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCSCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H33Cl2N3OS/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2
InChIKeyHUERSZSCUMQRFY-UHFFFAOYSA-N
XLogP5.18
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.55
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one (CID 10864234) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one is O=C1CCC(CCN2CC(N3CCSCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
The InChIKey is HUERSZSCUMQRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3OS/c28-24-7-6-22(16-25(24)29)27(10-11-30-18-23(19-30)31-12-14-34-15-13-31)9-8-26(33)32(20-27)17-21-4-2-1-3-5-21/h1-7,16,23H,8-15,17-20H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one has a molecular weight of 518.55 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-(3-thiomorpholin-4-ylazetidin-1-yl)ethyl]piperidin-2-one is sourced from PubChem (CID 10864234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).