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

C18H25N3O6S — CID 93053226

IUPAC(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C18H25N3O6S/c1-12-8-14-15(27-11-17(22)20-14)9-16(12)28(24,25)21-6-3-4-13(10-21)18(23)19-5-7-26-2/h8-9,13H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,22)/t13-/m1/s1
InChIKeyQMSXTFBYMFCXTP-CYBMUJFWSA-N
MW411.48 g/mol
LogP0.49
Rot. Bonds6

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

(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053226) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
PubChem CID93053226
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1
InChIInChI=1S/C18H25N3O6S/c1-12-8-14-15(27-11-17(22)20-14)9-16(12)28(24,25)21-6-3-4-13(10-21)18(23)19-5-7-26-2/h8-9,13H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,22)/t13-/m1/s1
InChIKeyQMSXTFBYMFCXTP-CYBMUJFWSA-N
XLogP0.49
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-4-carboxamide
CID 46288681
N-[3-(azepan-1-yl)propyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764533
(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxylic acid
CID 92863879
(3S)-N-[(4-methoxyphenyl)methyl]-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053149
(3R)-N-cyclopentyl-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053120
(3R)-N-(2-methylbutan-2-yl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053243
1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-[(3-methylphenyl)methyl]piperidine-3-carboxamide
CID 50764467
(3S)-N-(3,5-dimethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053218
(3R)-N-(2-methoxy-5-methylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 93053279
N-(4-ethylphenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764625
ethyl 1-[(3R)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]piperidine-4-carboxylate
CID 93053135
ethyl 4-[[(3S)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carbonyl]amino]benzoate
CID 93053196

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053226) is (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is COCCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)C1.
What is the InChIKey of (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
The InChIKey is QMSXTFBYMFCXTP-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-12-8-14-15(27-11-17(22)20-14)9-16(12)28(24,25)21-6-3-4-13(10-21)18(23)19-5-7-26-2/h8-9,13H,3-7,10-11H2,1-2H3,(H,19,23)(H,20,22)/t13-/m1/s1.
What are the key properties of (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?
(3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(2-methoxyethyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).