N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide

C26H33N3O5S — CID 92865963

IUPACN-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N(Cc3ccccc3)C(C)C)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C26H33N3O5S/c1-17(2)29(16-20-8-6-5-7-9-20)26(31)21-10-12-28(13-11-21)35(32,33)24-15-23-22(14-18(24)3)27-25(30)19(4)34-23/h5-9,14-15,17,19,21H,10-13,16H2,1-4H3,(H,27,30)/t19-/m1/s1
InChIKeyWTPAGHLFSATYMQ-LJQANCHMSA-N
MW499.63 g/mol
LogP3.55
Rot. Bonds6

About N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide

N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide (PubChem CID 92865963) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
PubChem CID92865963
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC NameN-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide
SMILESCc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N(Cc3ccccc3)C(C)C)CC1)O[C@H](C)C(=O)N2
InChIInChI=1S/C26H33N3O5S/c1-17(2)29(16-20-8-6-5-7-9-20)26(31)21-10-12-28(13-11-21)35(32,33)24-15-23-22(14-18(24)3)27-25(30)19(4)34-23/h5-9,14-15,17,19,21H,10-13,16H2,1-4H3,(H,27,30)/t19-/m1/s1
InChIKeyWTPAGHLFSATYMQ-LJQANCHMSA-N
XLogP3.55
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-ethyl-N-phenylpiperidine-4-carboxamide
CID 46288847
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N,N-dipropylpiperidine-4-carboxamide
CID 50764833
N-butyl-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-methylpiperidine-4-carboxamide
CID 92865982
1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 92865876
(2R)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866037
(2S)-2,6-dimethyl-7-[4-(piperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92866036
7-[4-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 46288907
(2S)-7-(4-benzoylpiperazin-1-yl)sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 95067269
(2R)-2,6-dimethyl-7-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-4H-1,4-benzoxazin-3-one
CID 92865911
(2R)-7-[4-(2,3-dihydroindole-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 92865901
(2R)-7-[(3S)-3-(4-benzylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-2,6-dimethyl-4H-1,4-benzoxazin-3-one
CID 93053511
1-[(2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]-N-(2,4,6-trimethylphenyl)piperidine-4-carboxamide
CID 46288883

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
The IUPAC name of N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide (CID 92865963) is N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)N(Cc3ccccc3)C(C)C)CC1)O[C@H](C)C(=O)N2.
What is the InChIKey of N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
The InChIKey is WTPAGHLFSATYMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33N3O5S/c1-17(2)29(16-20-8-6-5-7-9-20)26(31)21-10-12-28(13-11-21)35(32,33)24-15-23-22(14-18(24)3)27-25(30)19(4)34-23/h5-9,14-15,17,19,21H,10-13,16H2,1-4H3,(H,27,30)/t19-/m1/s1.
What are the key properties of N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide?
N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[(2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]-N-propan-2-ylpiperidine-4-carboxamide is sourced from PubChem (CID 92865963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).