(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide

C26H34N2O3S — CID 92662085

IUPAC(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1ccc(C)c(CN2C(=O)[C@H]([C@H](C)C(=O)NCCCOC(C)C)Sc3ccccc32)c1
InChIInChI=1S/C26H34N2O3S/c1-17(2)31-14-8-13-27-25(29)20(5)24-26(30)28(22-9-6-7-10-23(22)32-24)16-21-15-18(3)11-12-19(21)4/h6-7,9-12,15,17,20,24H,8,13-14,16H2,1-5H3,(H,27,29)/t20-,24-/m0/s1
InChIKeyIUFCZFAFMPSWRM-RDPSFJRHSA-N
MW454.64 g/mol
LogP4.88
Rot. Bonds9

About (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide

(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide (PubChem CID 92662085) has the molecular formula C26H34N2O3S and a molecular weight of 454.64 g/mol. Its IUPAC name is (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
PubChem CID92662085
Molecular FormulaC26H34N2O3S
Molecular Weight454.64 g/mol
Exact Mass454.23
IUPAC Name(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide
SMILESCc1ccc(C)c(CN2C(=O)[C@H]([C@H](C)C(=O)NCCCOC(C)C)Sc3ccccc32)c1
InChIInChI=1S/C26H34N2O3S/c1-17(2)31-14-8-13-27-25(29)20(5)24-26(30)28(22-9-6-7-10-23(22)32-24)16-21-15-18(3)11-12-19(21)4/h6-7,9-12,15,17,20,24H,8,13-14,16H2,1-5H3,(H,27,29)/t20-,24-/m0/s1
InChIKeyIUFCZFAFMPSWRM-RDPSFJRHSA-N
XLogP4.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.64
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The IUPAC name of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide (CID 92662085) is (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide.
What is the SMILES notation for (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The canonical SMILES for (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide is Cc1ccc(C)c(CN2C(=O)[C@H]([C@H](C)C(=O)NCCCOC(C)C)Sc3ccccc32)c1.
What is the InChIKey of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
The InChIKey is IUFCZFAFMPSWRM-RDPSFJRHSA-N. The full InChI is InChI=1S/C26H34N2O3S/c1-17(2)31-14-8-13-27-25(29)20(5)24-26(30)28(22-9-6-7-10-23(22)32-24)16-21-15-18(3)11-12-19(21)4/h6-7,9-12,15,17,20,24H,8,13-14,16H2,1-5H3,(H,27,29)/t20-,24-/m0/s1.
What are the key properties of (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide?
(2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide has a molecular weight of 454.64 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-4-[(2,5-dimethylphenyl)methyl]-3-oxo-1,4-benzothiazin-2-yl]-N-(3-propan-2-yloxypropyl)propanamide is sourced from PubChem (CID 92662085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).