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

C24H24N4O2S — CID 5274794

IUPACN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIInChI=1S/C24H24N4O2S/c1-2-22(29)28-24-27-20-10-9-19(14-21(20)31-24)23(30)26-12-11-25-15-16-7-8-17-5-3-4-6-18(17)13-16/h3-10,13-14,25H,2,11-12,15H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyHSEWZEAKIXLEPL-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.32
Rot. Bonds8

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

N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 5274794) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide
PubChem CID5274794
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC NameN-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide
SMILESCCC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIInChI=1S/C24H24N4O2S/c1-2-22(29)28-24-27-20-10-9-19(14-21(20)31-24)23(30)26-12-11-25-15-16-7-8-17-5-3-4-6-18(17)13-16/h3-10,13-14,25H,2,11-12,15H2,1H3,(H,26,30)(H,27,28,29)
InChIKeyHSEWZEAKIXLEPL-UHFFFAOYSA-N
XLogP4.32
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.32
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 N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide (CID 5274794) is N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide is CCC(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1.
What is the InChIKey of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide?
The InChIKey is HSEWZEAKIXLEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-2-22(29)28-24-27-20-10-9-19(14-21(20)31-24)23(30)26-12-11-25-15-16-7-8-17-5-3-4-6-18(17)13-16/h3-10,13-14,25H,2,11-12,15H2,1H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide?
N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 432.55 g/mol, XLogP of 4.32, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(naphthalen-2-ylmethylamino)ethyl]-2-(propanoylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).