(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C17H23N3O5S — CID 51934193

IUPAC(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)Oc2ccccc21
InChIInChI=1S/C17H23N3O5S/c1-12(21)20-11-16(25-15-6-4-3-5-14(15)20)17(22)18-13-7-9-19(10-8-13)26(2,23)24/h3-6,13,16H,7-11H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyXHNRSLBERVXWLU-MRXNPFEDSA-N
MW381.45 g/mol
LogP0.34
Rot. Bonds3

About (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 51934193) has the molecular formula C17H23N3O5S and a molecular weight of 381.45 g/mol. Its IUPAC name is (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
PubChem CID51934193
Molecular FormulaC17H23N3O5S
Molecular Weight381.45 g/mol
Exact Mass381.14
IUPAC Name(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
SMILESCC(=O)N1C[C@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)Oc2ccccc21
InChIInChI=1S/C17H23N3O5S/c1-12(21)20-11-16(25-15-6-4-3-5-14(15)20)17(22)18-13-7-9-19(10-8-13)26(2,23)24/h3-6,13,16H,7-11H2,1-2H3,(H,18,22)/t16-/m1/s1
InChIKeyXHNRSLBERVXWLU-MRXNPFEDSA-N
XLogP0.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopropyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28633393
N-(1-methylpiperidin-4-yl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50875484
4-acetyl-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18104204
(2R)-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93070536
4-ethylsulfonyl-N-(1-methylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 50947908
4-acetyl-N-(2,6-dimethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 18194453
(2S)-N-cyclohexyl-5-methylsulfonyl-3,4-dihydro-2H-1,5-benzoxazepine-2-carboxamide
CID 93490151
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 8837840
(2S)-4-acetyl-N-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41323984
(2S)-4-acetyl-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 51640478
4-acetyl-N-(4-carbamoylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 45281354
4-acetyl-N-(3,4-dichlorophenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43029722

Frequently Asked Questions

What is the IUPAC name of (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The IUPAC name of (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 51934193) is (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(=O)N1C[C@H](C(=O)NC2CCN(S(C)(=O)=O)CC2)Oc2ccccc21.
What is the InChIKey of (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
The InChIKey is XHNRSLBERVXWLU-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23N3O5S/c1-12(21)20-11-16(25-15-6-4-3-5-14(15)20)17(22)18-13-7-9-19(10-8-13)26(2,23)24/h3-6,13,16H,7-11H2,1-2H3,(H,18,22)/t16-/m1/s1.
What are the key properties of (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?
(2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 381.45 g/mol, XLogP of 0.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-acetyl-N-(1-methylsulfonylpiperidin-4-yl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 51934193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).