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

C28H26N4OS — CID 5274789

IUPAC2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C28H26N4OS/c33-27(30-15-14-29-18-21-10-11-22-8-4-5-9-23(22)16-21)24-12-13-25-26(17-24)34-28(32-25)31-19-20-6-2-1-3-7-20/h1-13,16-17,29H,14-15,18-19H2,(H,30,33)(H,31,32)
InChIKeyLJVISOICAADKIG-UHFFFAOYSA-N
MW466.61 g/mol
LogP5.58
Rot. Bonds9

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

2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274789) has the molecular formula C28H26N4OS and a molecular weight of 466.61 g/mol. Its IUPAC name is 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274789
Molecular FormulaC28H26N4OS
Molecular Weight466.61 g/mol
Exact Mass466.18
IUPAC Name2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C28H26N4OS/c33-27(30-15-14-29-18-21-10-11-22-8-4-5-9-23(22)16-21)24-12-13-25-26(17-24)34-28(32-25)31-19-20-6-2-1-3-7-20/h1-13,16-17,29H,14-15,18-19H2,(H,30,33)(H,31,32)
InChIKeyLJVISOICAADKIG-UHFFFAOYSA-N
XLogP5.58
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.61
LogP ≤ 55.58
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-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 5274789) is 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NCc3ccccc3)sc2c1.
What is the InChIKey of 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LJVISOICAADKIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4OS/c33-27(30-15-14-29-18-21-10-11-22-8-4-5-9-23(22)16-21)24-12-13-25-26(17-24)34-28(32-25)31-19-20-6-2-1-3-7-20/h1-13,16-17,29H,14-15,18-19H2,(H,30,33)(H,31,32).
What are the key properties of 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 5.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).