3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide

C27H37N5OS — CID 18675306

IUPAC3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCN3CCC(N(C)C)CC3)C2=O)c1
InChIInChI=1S/C27H37N5OS/c1-30(2)22-13-17-31(18-14-22)15-6-3-7-16-32-23-11-4-5-12-24(23)34-25(27(32)33)20-9-8-10-21(19-20)26(28)29/h4-5,8-12,19,22,25H,3,6-7,13-18H2,1-2H3,(H3,28,29)
InChIKeyIHOXFNKREFJQPD-UHFFFAOYSA-N
MW479.69 g/mol
LogP4.35
Rot. Bonds9

About 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide

3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (PubChem CID 18675306) has the molecular formula C27H37N5OS and a molecular weight of 479.69 g/mol. Its IUPAC name is 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
PubChem CID18675306
Molecular FormulaC27H37N5OS
Molecular Weight479.69 g/mol
Exact Mass479.27
IUPAC Name3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCN3CCC(N(C)C)CC3)C2=O)c1
InChIInChI=1S/C27H37N5OS/c1-30(2)22-13-17-31(18-14-22)15-6-3-7-16-32-23-11-4-5-12-24(23)34-25(27(32)33)20-9-8-10-21(19-20)26(28)29/h4-5,8-12,19,22,25H,3,6-7,13-18H2,1-2H3,(H3,28,29)
InChIKeyIHOXFNKREFJQPD-UHFFFAOYSA-N
XLogP4.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The IUPAC name of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide (CID 18675306) is 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide.
What is the SMILES notation for 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The canonical SMILES for 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(C2Sc3ccccc3N(CCCCCN3CCC(N(C)C)CC3)C2=O)c1.
What is the InChIKey of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
The InChIKey is IHOXFNKREFJQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5OS/c1-30(2)22-13-17-31(18-14-22)15-6-3-7-16-32-23-11-4-5-12-24(23)34-25(27(32)33)20-9-8-10-21(19-20)26(28)29/h4-5,8-12,19,22,25H,3,6-7,13-18H2,1-2H3,(H3,28,29).
What are the key properties of 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide?
3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide has a molecular weight of 479.69 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[4-(dimethylamino)piperidin-1-yl]pentyl]-3-oxo-1,4-benzothiazin-2-yl]benzenecarboximidamide is sourced from PubChem (CID 18675306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).