(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

C25H29N3O2S — CID 46373679

IUPAC(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)C1
InChIInChI=1S/C25H29N3O2S/c1-18-7-5-13-28(17-18)14-6-12-26-24(29)20-10-11-22-21(16-20)27-25(30)23(31-22)15-19-8-3-2-4-9-19/h2-4,8-11,15-16,18H,5-7,12-14,17H2,1H3,(H,26,29)(H,27,30)/b23-15-
InChIKeyNQKNTONXGRGXCG-HAHDFKILSA-N
MW435.59 g/mol
LogP4.62
Rot. Bonds6

About (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide

(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 46373679) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
PubChem CID46373679
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1CCCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)C1
InChIInChI=1S/C25H29N3O2S/c1-18-7-5-13-28(17-18)14-6-12-26-24(29)20-10-11-22-21(16-20)27-25(30)23(31-22)15-19-8-3-2-4-9-19/h2-4,8-11,15-16,18H,5-7,12-14,17H2,1H3,(H,26,29)(H,27,30)/b23-15-
InChIKeyNQKNTONXGRGXCG-HAHDFKILSA-N
XLogP4.62
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

(2Z)-2-benzylidene-N-[3-[(2S,6S)-2,6-dimethylpiperidin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697276
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374318
(2E)-N-[3-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propyl]-2-[(4-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 92697020
2-[(3-chlorophenyl)methylidene]-3-oxo-N-(3-pyrrolidin-1-ylpropyl)-4H-1,4-benzothiazine-6-carboxamide
CID 4117774
2-benzylidene-N-[2-(4-ethylpiperazin-1-yl)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5045164
2-benzylidene-N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3529954
(2Z)-2-benzylidene-N-[(2-ethylpyrrolidin-1-yl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374334
2-benzylidene-N-[3-(4-ethylpiperazine-1,4-diium-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 5124006
2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3273973
(2Z)-2-benzylidene-N-cyclopropyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 45105242
(2E)-2-[(4-methoxyphenyl)methylidene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 6262414
(2Z)-2-benzylidene-N-[2-(dipropylamino)ethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 46374338

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide (CID 46373679) is (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is CC1CCCN(CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)S3)C1.
What is the InChIKey of (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is NQKNTONXGRGXCG-HAHDFKILSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-18-7-5-13-28(17-18)14-6-12-26-24(29)20-10-11-22-21(16-20)27-25(30)23(31-22)15-19-8-3-2-4-9-19/h2-4,8-11,15-16,18H,5-7,12-14,17H2,1H3,(H,26,29)(H,27,30)/b23-15-.
What are the key properties of (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide?
(2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 435.59 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-N-[3-(3-methylpiperidin-1-yl)propyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 46373679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).