(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide

C26H38N4OS — CID 58538865

IUPAC(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide
SMILES[H]/N=C1C(=C\C)\Sc2ccc(C(=O)NCCCN3CCCCC3)cc2N\1CC1CCCCC1
InChIInChI=1S/C26H38N4OS/c1-2-23-25(27)30(19-20-10-5-3-6-11-20)22-18-21(12-13-24(22)32-23)26(31)28-14-9-17-29-15-7-4-8-16-29/h2,12-13,18,20,27H,3-11,14-17,19H2,1H3,(H,28,31)/b23-2-,27-25+
InChIKeyJGTGDLPPNWPTOU-HQJXKRFQSA-N
MW454.68 g/mol
LogP5.67
Rot. Bonds7

About (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide

(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide (PubChem CID 58538865) has the molecular formula C26H38N4OS and a molecular weight of 454.68 g/mol. Its IUPAC name is (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide
PubChem CID58538865
Molecular FormulaC26H38N4OS
Molecular Weight454.68 g/mol
Exact Mass454.28
IUPAC Name(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide
SMILES[H]/N=C1C(=C\C)\Sc2ccc(C(=O)NCCCN3CCCCC3)cc2N\1CC1CCCCC1
InChIInChI=1S/C26H38N4OS/c1-2-23-25(27)30(19-20-10-5-3-6-11-20)22-18-21(12-13-24(22)32-23)26(31)28-14-9-17-29-15-7-4-8-16-29/h2,12-13,18,20,27H,3-11,14-17,19H2,1H3,(H,28,31)/b23-2-,27-25+
InChIKeyJGTGDLPPNWPTOU-HQJXKRFQSA-N
XLogP5.67
TPSA59.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.68
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

5-ethyl-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 4530306
N-(cyclobutylmethyl)-10-(3-pyrrolidin-1-ylpropyl)phenothiazine-2-carboxamide
CID 67827759
(2Z)-2-benzylidene-N-[3-(4-benzylpiperidin-1-yl)propyl]-4-[(3-methylphenyl)methyl]-3-oxo-1,4-benzothiazine-6-carboxamide
CID 46374389
5-ethyl-N-[3-(4-methylpiperidin-1-yl)propyl]-6-oxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 4053618
2-imino-3-(methylideneamino)-N-(3-piperidin-1-ylpropyl)-1,3-benzothiazole-6-carboxamide;molecular hydrogen
CID 164571877
5-[(3-chlorophenyl)methyl]-6-oxo-N-(3-piperidin-1-ylpropyl)benzo[b][1,4]benzothiazepine-3-carboxamide
CID 3606874
4-bromo-3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 115769516
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475
4-[(Z)-[3-oxo-4-[(2E)-2-[(E)-prop-1-enyl]penta-2,4-dienyl]-1,4-benzothiazin-2-ylidene]methyl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 126634612
3,5-dibromo-N-(3-piperidin-1-ylpropyl)benzamide
CID 107980133
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
N-(3-pyrrolidin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 95166108

Frequently Asked Questions

What is the IUPAC name of (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide?
The IUPAC name of (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide (CID 58538865) is (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide is [H]/N=C1C(=C\C)\Sc2ccc(C(=O)NCCCN3CCCCC3)cc2N\1CC1CCCCC1.
What is the InChIKey of (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide?
The InChIKey is JGTGDLPPNWPTOU-HQJXKRFQSA-N. The full InChI is InChI=1S/C26H38N4OS/c1-2-23-25(27)30(19-20-10-5-3-6-11-20)22-18-21(12-13-24(22)32-23)26(31)28-14-9-17-29-15-7-4-8-16-29/h2,12-13,18,20,27H,3-11,14-17,19H2,1H3,(H,28,31)/b23-2-,27-25+.
What are the key properties of (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide?
(2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide has a molecular weight of 454.68 g/mol, XLogP of 5.67, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-(cyclohexylmethyl)-2-ethylidene-3-imino-N-(3-piperidin-1-ylpropyl)-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 58538865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).