(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

C25H32N4O5S — CID 93053586

About (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 93053586) has the molecular formula C25H32N4O5S and a molecular weight of 500.62 g/mol. Its IUPAC name is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 93053586
• Molecular Formula: C25H32N4O5S
• Molecular Weight: 500.62 g/mol
• Exact Mass: 500.21
• IUPAC Name: (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C1)O[C@H](C)C(=O)N2
• InChI: InChI=1S/C25H32N4O5S/c1-16-12-21-22(34-17(2)24(30)27-21)13-23(16)35(32,33)29-11-5-6-19(15-29)25(31)26-14-18-7-9-20(10-8-18)28(3)4/h7-10,12-13,17,19H,5-6,11,14-15H2,1-4H3,(H,26,31)(H,27,30)/t17-,19-/m1/s1
• InChIKey: ZUHCTHGBOJZBLM-IEBWSBKVSA-N
• XLogP: 2.50
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.62
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 93053586) is (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCc3ccc(N(C)C)cc3)C1)O[C@H](C)C(=O)N2.

What is the InChIKey of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is ZUHCTHGBOJZBLM-IEBWSBKVSA-N. The full InChI is InChI=1S/C25H32N4O5S/c1-16-12-21-22(34-17(2)24(30)27-21)13-23(16)35(32,33)29-11-5-6-19(15-29)25(31)26-14-18-7-9-20(10-8-18)28(3)4/h7-10,12-13,17,19H,5-6,11,14-15H2,1-4H3,(H,26,31)(H,27,30)/t17-,19-/m1/s1.

What are the key properties of (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

(3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 500.62 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[[4-(dimethylamino)phenyl]methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).