N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

C30H34N2O2S — CID 171153637

IUPACN-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(C=C2Sc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3N(C)C2=O)c1
InChIInChI=1S/C30H34N2O2S/c1-18-5-4-6-20(9-18)13-27-29(34)32(3)25-14-24(7-8-26(25)35-27)28(33)31-19(2)30-15-21-10-22(16-30)12-23(11-21)17-30/h4-9,13-14,19,21-23H,10-12,15-17H2,1-3H3,(H,31,33)
InChIKeyOSUSDZBIHVWPSR-UHFFFAOYSA-N
MW486.68 g/mol
LogP6.44
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide

N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (PubChem CID 171153637) has the molecular formula C30H34N2O2S and a molecular weight of 486.68 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
PubChem CID171153637
Molecular FormulaC30H34N2O2S
Molecular Weight486.68 g/mol
Exact Mass486.23
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
SMILESCc1cccc(C=C2Sc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3N(C)C2=O)c1
InChIInChI=1S/C30H34N2O2S/c1-18-5-4-6-20(9-18)13-27-29(34)32(3)25-14-24(7-8-26(25)35-27)28(33)31-19(2)30-15-21-10-22(16-30)12-23(11-21)17-30/h4-9,13-14,19,21-23H,10-12,15-17H2,1-3H3,(H,31,33)
InChIKeyOSUSDZBIHVWPSR-UHFFFAOYSA-N
XLogP6.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-benzylidene-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 171153630
(2Z)-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-N-[(2S)-4-phenylbutan-2-yl]-1,4-benzothiazine-6-carboxamide
CID 92657127
N-[3-(2,6-dimethylpiperidin-1-yl)propyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 5047171
(2Z)-4-methyl-N-[2-(4-methylphenyl)ethyl]-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250310
4-methyl-2-[(3-methylphenyl)methylidene]-6-(4-methylpiperidine-1-carbonyl)-1,4-benzothiazin-3-one
CID 6621763
(2Z)-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250326
(2Z)-6-(4-benzylpiperazine-1-carbonyl)-4-methyl-2-[(3-methylphenyl)methylidene]-1,4-benzothiazin-3-one
CID 46250285
(2E)-N-[2-(2,5-dimethoxyphenyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 6257320
(2Z)-4-methyl-3-oxo-N-propan-2-yl-2-[[4-(trifluoromethyl)phenyl]methylidene]-1,4-benzothiazine-6-carboxamide
CID 46250561
(2E)-2-benzylidene-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 92657044
(2Z)-2-[(3-chlorophenyl)methylidene]-4-methyl-N-[2-(4-methylphenyl)ethyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250207
(2Z)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-[(3-methoxyphenyl)methylidene]-4-methyl-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46250534

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide (CID 171153637) is N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is Cc1cccc(C=C2Sc3ccc(C(=O)NC(C)C45CC6CC(CC(C6)C4)C5)cc3N(C)C2=O)c1.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
The InChIKey is OSUSDZBIHVWPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O2S/c1-18-5-4-6-20(9-18)13-27-29(34)32(3)25-14-24(7-8-26(25)35-27)28(33)31-19(2)30-15-21-10-22(16-30)12-23(11-21)17-30/h4-9,13-14,19,21-23H,10-12,15-17H2,1-3H3,(H,31,33).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide?
N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide has a molecular weight of 486.68 g/mol, XLogP of 6.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 171153637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).