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

C26H22N6O2S — CID 5274803

IUPACN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIInChI=1S/C26H22N6O2S/c33-24(30-12-10-27-15-17-5-6-18-3-1-2-4-19(18)13-17)20-7-8-21-23(14-20)35-26(31-21)32-25(34)22-16-28-9-11-29-22/h1-9,11,13-14,16,27H,10,12,15H2,(H,30,33)(H,31,32,34)
InChIKeyRTGNLCLVEHTZRB-UHFFFAOYSA-N
MW482.57 g/mol
LogP4.01
Rot. Bonds8

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

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 5274803) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID5274803
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3cnccn3)sc2c1
InChIInChI=1S/C26H22N6O2S/c33-24(30-12-10-27-15-17-5-6-18-3-1-2-4-19(18)13-17)20-7-8-21-23(14-20)35-26(31-21)32-25(34)22-16-28-9-11-29-22/h1-9,11,13-14,16,27H,10,12,15H2,(H,30,33)(H,31,32,34)
InChIKeyRTGNLCLVEHTZRB-UHFFFAOYSA-N
XLogP4.01
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide (CID 5274803) is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide is O=C(NCCNCc1ccc2ccccc2c1)c1ccc2nc(NC(=O)c3cnccn3)sc2c1.
What is the InChIKey of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is RTGNLCLVEHTZRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c33-24(30-12-10-27-15-17-5-6-18-3-1-2-4-19(18)13-17)20-7-8-21-23(14-20)35-26(31-21)32-25(34)22-16-28-9-11-29-22/h1-9,11,13-14,16,27H,10,12,15H2,(H,30,33)(H,31,32,34).
What are the key properties of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 482.57 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(pyrazine-2-carbonylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).