N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide

C29H35N3O4S — CID 66857888

About N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide

N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide (PubChem CID 66857888) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
• PubChem CID: 66857888
• Molecular Formula: C29H35N3O4S
• Molecular Weight: 521.68 g/mol
• Exact Mass: 521.23
• IUPAC Name: N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide
• SMILES: Cc1cc(-c2ccc([C@H](C)N3CC[C@@](CCCN(C)S(C)(=O)=O)(c4ccccc4)OC3=O)cc2)ccn1
• InChI: InChI=1S/C29H35N3O4S/c1-22-21-26(15-18-30-22)25-13-11-24(12-14-25)23(2)32-20-17-29(36-28(32)33,27-9-6-5-7-10-27)16-8-19-31(3)37(4,34)35/h5-7,9-15,18,21,23H,8,16-17,19-20H2,1-4H3/t23-,29-/m0/s1
• InChIKey: KIOZDXNMQCGXIW-IADCTJSHSA-N
• XLogP: 5.53
• TPSA: 79.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.68
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?

The IUPAC name of N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide (CID 66857888) is N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide is Cc1cc(-c2ccc([C@H](C)N3CC[C@@](CCCN(C)S(C)(=O)=O)(c4ccccc4)OC3=O)cc2)ccn1.

What is the InChIKey of N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?

The InChIKey is KIOZDXNMQCGXIW-IADCTJSHSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-22-21-26(15-18-30-22)25-13-11-24(12-14-25)23(2)32-20-17-29(36-28(32)33,27-9-6-5-7-10-27)16-8-19-31(3)37(4,34)35/h5-7,9-15,18,21,23H,8,16-17,19-20H2,1-4H3/t23-,29-/m0/s1.

What are the key properties of N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide?

N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide has a molecular weight of 521.68 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[3-[(6S)-3-[(1S)-1-[4-(2-methyl-4-pyridinyl)phenyl]ethyl]-2-oxo-6-phenyl-1,3-oxazinan-6-yl]propyl]methanesulfonamide is sourced from PubChem (CID 66857888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).