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

C21H20N4OS — CID 5274788

IUPAC2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIInChI=1S/C21H20N4OS/c22-21-25-18-8-7-17(12-19(18)27-21)20(26)24-10-9-23-13-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-12,23H,9-10,13H2,(H2,22,25)(H,24,26)
InChIKeyYIUWZBJYJHWFIV-UHFFFAOYSA-N
MW376.49 g/mol
LogP3.55
Rot. Bonds6

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

2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274788) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274788
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIInChI=1S/C21H20N4OS/c22-21-25-18-8-7-17(12-19(18)27-21)20(26)24-10-9-23-13-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-12,23H,9-10,13H2,(H2,22,25)(H,24,26)
InChIKeyYIUWZBJYJHWFIV-UHFFFAOYSA-N
XLogP3.55
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 53.55
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-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 5274788) is 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1.
What is the InChIKey of 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is YIUWZBJYJHWFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c22-21-25-18-8-7-17(12-19(18)27-21)20(26)24-10-9-23-13-14-5-6-15-3-1-2-4-16(15)11-14/h1-8,11-12,23H,9-10,13H2,(H2,22,25)(H,24,26).
What are the key properties of 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 376.49 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).