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

C21H32N4O5S — CID 99734514

IUPAC(3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN(C)C)C3)c(C)cc2NC1=O
InChIInChI=1S/C21H32N4O5S/c1-5-17-21(27)23-16-11-14(2)19(12-18(16)30-17)31(28,29)25-9-6-7-15(13-25)20(26)22-8-10-24(3)4/h11-12,15,17H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)/t15-,17-/m1/s1
InChIKeyCBFCSJKHXAYJQT-NVXWUHKLSA-N
MW452.58 g/mol
LogP1.18
Rot. Bonds7

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

(3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 99734514) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
PubChem CID99734514
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name(3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
SMILESCC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN(C)C)C3)c(C)cc2NC1=O
InChIInChI=1S/C21H32N4O5S/c1-5-17-21(27)23-16-11-14(2)19(12-18(16)30-17)31(28,29)25-9-6-7-15(13-25)20(26)22-8-10-24(3)4/h11-12,15,17H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)/t15-,17-/m1/s1
InChIKeyCBFCSJKHXAYJQT-NVXWUHKLSA-N
XLogP1.18
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-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

1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(3-methylbutyl)piperidine-3-carboxamide
CID 50764778
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 93055427
(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
(3S)-N-cyclopropyl-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 93055421
N-cyclopentyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764787
N-cyclohexyl-1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 50764781
(2S)-2-ethyl-6-methyl-7-[(3R)-3-(pyrrolidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 99768721
(3S)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-[(2-methylphenyl)methyl]piperidine-3-carboxamide
CID 93055487
(3R)-N-(2,5-dimethylphenyl)-1-[[(2S)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
CID 99734537
1-[(2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2-phenylpropyl)piperidine-3-carboxamide
CID 50764720
(2S)-2-ethyl-7-[(3R)-3-[(2S)-2-ethylpiperidine-1-carbonyl]piperidin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 93053634

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 99734514) is (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN(C)C)C3)c(C)cc2NC1=O.
What is the InChIKey of (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
The InChIKey is CBFCSJKHXAYJQT-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-5-17-21(27)23-16-11-14(2)19(12-18(16)30-17)31(28,29)25-9-6-7-15(13-25)20(26)22-8-10-24(3)4/h11-12,15,17H,5-10,13H2,1-4H3,(H,22,26)(H,23,27)/t15-,17-/m1/s1.
What are the key properties of (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?
(3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 452.58 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(dimethylamino)ethyl]-1-[[(2R)-2-ethyl-6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 99734514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).