(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone

C15H21N3O4S — CID 99829104

IUPAC(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone
SMILESCCC1(CC)CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CC[S@]1=O
InChIInChI=1S/C15H21N3O4S/c1-3-15(4-2)10-17(7-8-23(15)22)14(19)12-9-11(18(20)21)5-6-13(12)16/h5-6,9H,3-4,7-8,10,16H2,1-2H3/t23-/m1/s1
InChIKeyMZDVEHBFOUTHCV-HSZRJFAPSA-N
MW339.42 g/mol
LogP1.94
Rot. Bonds4

About (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone

(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone (PubChem CID 99829104) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone
PubChem CID99829104
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone
SMILESCCC1(CC)CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CC[S@]1=O
InChIInChI=1S/C15H21N3O4S/c1-3-15(4-2)10-17(7-8-23(15)22)14(19)12-9-11(18(20)21)5-6-13(12)16/h5-6,9H,3-4,7-8,10,16H2,1-2H3/t23-/m1/s1
InChIKeyMZDVEHBFOUTHCV-HSZRJFAPSA-N
XLogP1.94
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 62930359
(2-amino-5-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 62155670
4-(2,4-dinitrophenyl)-2,2-diethyl-1,4-thiazinane 1-oxide
CID 133479761
(2-amino-5-nitrophenyl)-(3,4-dimethoxypyrrolidin-1-yl)methanone
CID 103538514
(2-amino-5-nitrophenyl)-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 104890954
(2-amino-5-nitrophenyl)-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]methanone
CID 99790641
(2-amino-5-nitrophenyl)-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968890
(2-bromo-5-nitrophenyl)-(3,3,4-trimethylpiperazin-1-yl)methanone
CID 63634493
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
(2-amino-5-nitrophenyl)-[(2S)-2-(methylsulfanylmethyl)pyrrolidin-1-yl]methanone
CID 99790609
(2,2-dimethylmorpholin-4-yl)-(2-iodo-5-nitrophenyl)methanone
CID 43430989
(2-amino-5-nitrophenyl)-(3-methylmorpholin-4-yl)methanone
CID 62059334

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
The IUPAC name of (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone (CID 99829104) is (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone.
What is the SMILES notation for (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
The canonical SMILES for (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone is CCC1(CC)CN(C(=O)c2cc([N+](=O)[O-])ccc2N)CC[S@]1=O.
What is the InChIKey of (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
The InChIKey is MZDVEHBFOUTHCV-HSZRJFAPSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-15(4-2)10-17(7-8-23(15)22)14(19)12-9-11(18(20)21)5-6-13(12)16/h5-6,9H,3-4,7-8,10,16H2,1-2H3/t23-/m1/s1.
What are the key properties of (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone?
(2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone has a molecular weight of 339.42 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-nitrophenyl)-[(1R)-2,2-diethyl-1-oxo-1,4-thiazinan-4-yl]methanone is sourced from PubChem (CID 99829104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).