3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide

C23H29N5OS — CID 18675189

IUPAC3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCN3CCCN3)C2=O)c1
InChIInChI=1S/C23H29N5OS/c24-22(25)18-9-6-8-17(16-18)21-23(29)28(19-10-2-3-11-20(19)30-21)15-5-1-4-13-27-14-7-12-26-27/h2-3,6,8-11,16,21,26H,1,4-5,7,12-15H2,(H3,24,25)
InChIKeyZIJXISCMPPPIIC-UHFFFAOYSA-N
MW423.59 g/mol
LogP3.53
Rot. Bonds8

About 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide

3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide (PubChem CID 18675189) has the molecular formula C23H29N5OS and a molecular weight of 423.59 g/mol. Its IUPAC name is 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide
PubChem CID18675189
Molecular FormulaC23H29N5OS
Molecular Weight423.59 g/mol
Exact Mass423.21
IUPAC Name3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCN3CCCN3)C2=O)c1
InChIInChI=1S/C23H29N5OS/c24-22(25)18-9-6-8-17(16-18)21-23(29)28(19-10-2-3-11-20(19)30-21)15-5-1-4-13-27-14-7-12-26-27/h2-3,6,8-11,16,21,26H,1,4-5,7,12-15H2,(H3,24,25)
InChIKeyZIJXISCMPPPIIC-UHFFFAOYSA-N
XLogP3.53
TPSA85.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.59
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 18675306
3-[4-[6-[(2R,6S)-2,6-dimethylpiperidin-2-yl]hexyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 70082228
3-[4-[5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentyl]-6-methyl-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 23555423
3-[4-[2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethylamino]ethyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
CID 23555394
3-[4-(5-morpholin-4-ylpentyl)-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 10669933
3-[4-[6-(2,6-dimethylpiperidin-1-yl)hexyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 18675298
2-(4-chlorophenyl)-4-(3-piperazin-1-ylpropyl)-1,4-benzothiazin-3-one
CID 139743927
3-[1-[5-[2-(hydroxymethyl)-5-methylpyrrolidin-1-yl]pentyl]-2-oxo-3,4-dihydroquinolin-3-yl]benzenecarboximidamide
CID 57265641
3-[3-oxo-4-[4-(pyridin-2-ylamino)butyl]-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 54088208
3-[2-amino-2-(3-methyl-2H-1,3-benzothiazol-2-yl)ethyl]benzenecarboximidamide
CID 168913410
3-[6-(aminomethyl)-4-[5-[(2R,6S)-2,6-dimethylpiperidin-2-yl]pentyl]-3-oxo-1,4-benzoxazin-2-yl]benzenecarboximidamide
CID 70083731
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide (CID 18675189) is 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCN3CCCN3)C2=O)c1.
What is the InChIKey of 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The InChIKey is ZIJXISCMPPPIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS/c24-22(25)18-9-6-8-17(16-18)21-23(29)28(19-10-2-3-11-20(19)30-21)15-5-1-4-13-27-14-7-12-26-27/h2-3,6,8-11,16,21,26H,1,4-5,7,12-15H2,(H3,24,25).
What are the key properties of 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide?
3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide has a molecular weight of 423.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-4-(5-pyrazolidin-1-ylpentyl)-1,4-benzothiazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 18675189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).