2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

C28H24N4O2S — CID 5274800

IUPAC2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C28H24N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h1-13,16-17,29H,14-15,18H2,(H,30,33)(H,31,32,34)
InChIKeyXREHBYFZBIEJIY-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.22
Rot. Bonds8

About 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide

2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274800) has the molecular formula C28H24N4O2S and a molecular weight of 480.59 g/mol. Its IUPAC name is 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274800
Molecular FormulaC28H24N4O2S
Molecular Weight480.59 g/mol
Exact Mass480.16
IUPAC Name2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccc3)sc2c1
InChIInChI=1S/C28H24N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h1-13,16-17,29H,14-15,18H2,(H,30,33)(H,31,32,34)
InChIKeyXREHBYFZBIEJIY-UHFFFAOYSA-N
XLogP5.22
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 5274800) is 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3ccccc3)sc2c1.
What is the InChIKey of 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is XREHBYFZBIEJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O2S/c33-26(30-15-14-29-18-19-10-11-20-6-4-5-9-22(20)16-19)23-12-13-24-25(17-23)35-28(31-24)32-27(34)21-7-2-1-3-8-21/h1-13,16-17,29H,14-15,18H2,(H,30,33)(H,31,32,34).
What are the key properties of 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).