(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide

C24H36N4O5S — CID 98745690

IUPAC(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN3CCC(C)CC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C24H36N4O5S/c1-16-6-10-27(11-7-16)12-8-25-24(30)19-5-4-9-28(15-19)34(31,32)22-14-21-20(13-17(22)2)26-23(29)18(3)33-21/h13-14,16,18-19H,4-12,15H2,1-3H3,(H,25,30)(H,26,29)/t18-,19+/m0/s1
InChIKeySBXBHYLJFMJUMM-RBUKOAKNSA-N
MW492.64 g/mol
LogP1.96
Rot. Bonds6

About (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide

(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide (PubChem CID 98745690) has the molecular formula C24H36N4O5S and a molecular weight of 492.64 g/mol. Its IUPAC name is (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
PubChem CID98745690
Molecular FormulaC24H36N4O5S
Molecular Weight492.64 g/mol
Exact Mass492.24
IUPAC Name(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN3CCC(C)CC3)C1)O[C@@H](C)C(=O)N2
InChIInChI=1S/C24H36N4O5S/c1-16-6-10-27(11-7-16)12-8-25-24(30)19-5-4-9-28(15-19)34(31,32)22-14-21-20(13-17(22)2)26-23(29)18(3)33-21/h13-14,16,18-19H,4-12,15H2,1-3H3,(H,25,30)(H,26,29)/t18-,19+/m0/s1
InChIKeySBXBHYLJFMJUMM-RBUKOAKNSA-N
XLogP1.96
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
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

Analyze (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide with MolForge

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Related Compounds

(3R)-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 93053578
(3S)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 98745683
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-4-carboxamide
CID 92866022
(3R)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 99734578
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-morpholin-4-ylethyl)piperidine-3-carboxamide
CID 93055467
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 50764842
(3R)-N-[(2S)-butan-2-yl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734195
(3S)-N-[(4-chlorophenyl)methyl]-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93053421
(2S)-2,6-dimethyl-7-[(3S)-3-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 98745680
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(3,4-dimethylphenyl)piperidine-3-carboxamide
CID 93053493
2-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl-methylamino]-N-[2-(4-methylpiperidin-1-yl)ethyl]acetamide
CID 93060917
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide (CID 98745690) is (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN3CCC(C)CC3)C1)O[C@@H](C)C(=O)N2.
What is the InChIKey of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide?
The InChIKey is SBXBHYLJFMJUMM-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H36N4O5S/c1-16-6-10-27(11-7-16)12-8-25-24(30)19-5-4-9-28(15-19)34(31,32)22-14-21-20(13-17(22)2)26-23(29)18(3)33-21/h13-14,16,18-19H,4-12,15H2,1-3H3,(H,25,30)(H,26,29)/t18-,19+/m0/s1.
What are the key properties of (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide?
(3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide has a molecular weight of 492.64 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[2-(4-methylpiperidin-1-yl)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 98745690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).