1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C24H36N4O5S — CID 92865820

IUPAC1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCCN3CCC[C@@H](C)C3)CC1)OCC(=O)N2
InChIInChI=1S/C24H36N4O5S/c1-17-5-3-9-27(15-17)10-4-8-25-24(30)19-6-11-28(12-7-19)34(31,32)22-14-21-20(13-18(22)2)26-23(29)16-33-21/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,25,30)(H,26,29)/t17-/m1/s1
InChIKeyBDYWRIBOMMVVHZ-QGZVFWFLSA-N
MW492.64 g/mol
LogP1.96
Rot. Bonds7

About 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 92865820) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID92865820
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCCN3CCC[C@@H](C)C3)CC1)OCC(=O)N2
InChIInChI=1S/C24H36N4O5S/c1-17-5-3-9-27(15-17)10-4-8-25-24(30)19-6-11-28(12-7-19)34(31,32)22-14-21-20(13-18(22)2)26-23(29)16-33-21/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,25,30)(H,26,29)/t17-/m1/s1
InChIKeyBDYWRIBOMMVVHZ-QGZVFWFLSA-N
XLogP1.96
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 92865820) is 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCCN3CCC[C@@H](C)C3)CC1)OCC(=O)N2.
What is the InChIKey of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is BDYWRIBOMMVVHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-17-5-3-9-27(15-17)10-4-8-25-24(30)19-6-11-28(12-7-19)34(31,32)22-14-21-20(13-18(22)2)26-23(29)16-33-21/h13-14,17,19H,3-12,15-16H2,1-2H3,(H,25,30)(H,26,29)/t17-/m1/s1.
What are the key properties of 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 92865820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).