1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one

C27H33Cl2N3O2S — CID 10973497

IUPAC1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCS(=O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H33Cl2N3O2S/c28-24-7-6-22(16-25(24)29)27(9-8-26(33)32(20-27)17-21-4-2-1-3-5-21)10-11-30-18-23(19-30)31-12-14-35(34)15-13-31/h1-7,16,23H,8-15,17-20H2
InChIKeyPOVNTWJCRHSIPG-UHFFFAOYSA-N
MW534.55 g/mol
LogP4.19
Rot. Bonds7

About 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one

1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one (PubChem CID 10973497) has the molecular formula C27H33Cl2N3O2S and a molecular weight of 534.55 g/mol. Its IUPAC name is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
PubChem CID10973497
Molecular FormulaC27H33Cl2N3O2S
Molecular Weight534.55 g/mol
Exact Mass533.17
IUPAC Name1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one
SMILESO=C1CCC(CCN2CC(N3CCS(=O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C27H33Cl2N3O2S/c28-24-7-6-22(16-25(24)29)27(9-8-26(33)32(20-27)17-21-4-2-1-3-5-21)10-11-30-18-23(19-30)31-12-14-35(34)15-13-31/h1-7,16,23H,8-15,17-20H2
InChIKeyPOVNTWJCRHSIPG-UHFFFAOYSA-N
XLogP4.19
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.55
LogP ≤ 54.19
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-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The IUPAC name of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one (CID 10973497) is 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one.
What is the SMILES notation for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The canonical SMILES for 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one is O=C1CCC(CCN2CC(N3CCS(=O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
The InChIKey is POVNTWJCRHSIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2S/c28-24-7-6-22(16-25(24)29)27(9-8-26(33)32(20-27)17-21-4-2-1-3-5-21)10-11-30-18-23(19-30)31-12-14-35(34)15-13-31/h1-7,16,23H,8-15,17-20H2.
What are the key properties of 1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one?
1-benzyl-5-(3,4-dichlorophenyl)-5-[2-[3-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one has a molecular weight of 534.55 g/mol, XLogP of 4.19, 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-(1-oxo-1,4-thiazinan-4-yl)azetidin-1-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 10973497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).