(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide

C19H21N3O3S — CID 98450060

IUPAC(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide
SMILESC[C@H]1Sc2ccc(C(=O)[C@@H](C#N)C(=O)NC3CCCCC3)cc2NC1=O
InChIInChI=1S/C19H21N3O3S/c1-11-18(24)22-15-9-12(7-8-16(15)26-11)17(23)14(10-20)19(25)21-13-5-3-2-4-6-13/h7-9,11,13-14H,2-6H2,1H3,(H,21,25)(H,22,24)/t11-,14-/m1/s1
InChIKeyIJCRTPFSXRGPBV-BXUZGUMPSA-N
MW371.46 g/mol
LogP2.89
Rot. Bonds4

About (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide

(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide (PubChem CID 98450060) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide
PubChem CID98450060
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide
SMILESC[C@H]1Sc2ccc(C(=O)[C@@H](C#N)C(=O)NC3CCCCC3)cc2NC1=O
InChIInChI=1S/C19H21N3O3S/c1-11-18(24)22-15-9-12(7-8-16(15)26-11)17(23)14(10-20)19(25)21-13-5-3-2-4-6-13/h7-9,11,13-14H,2-6H2,1H3,(H,21,25)(H,22,24)/t11-,14-/m1/s1
InChIKeyIJCRTPFSXRGPBV-BXUZGUMPSA-N
XLogP2.89
TPSA99.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771581
2-cyano-N-cyclohexyl-3-(4-fluorophenyl)-3-oxopropanamide
CID 51086390
N-cyclohexyl-N-ethyl-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 24632500
(2R)-6-(azepane-1-carbonyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 7779318
(2S)-N-methoxy-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27745078
2-methyl-N-(2-methylpiperidin-4-yl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120598382
(2R)-2-(1,3-benzothiazol-2-yl)-3-[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanenitrile
CID 51941997
(2R)-2-cyano-N-cyclohexyl-3-(3,5-dichlorophenyl)-3-oxopropanamide
CID 98431549
N,N,2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42886140
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999
2-methyl-N-(2-methylpropyl)-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 42889102
N-(1-adamantyl)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51147333

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide (CID 98450060) is (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide is C[C@H]1Sc2ccc(C(=O)[C@@H](C#N)C(=O)NC3CCCCC3)cc2NC1=O.
What is the InChIKey of (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide?
The InChIKey is IJCRTPFSXRGPBV-BXUZGUMPSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-11-18(24)22-15-9-12(7-8-16(15)26-11)17(23)14(10-20)19(25)21-13-5-3-2-4-6-13/h7-9,11,13-14H,2-6H2,1H3,(H,21,25)(H,22,24)/t11-,14-/m1/s1.
What are the key properties of (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide?
(2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide has a molecular weight of 371.46 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-cyclohexyl-3-[(2R)-2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl]-3-oxopropanamide is sourced from PubChem (CID 98450060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).