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

C25H26N4O2S — CID 5274795

IUPAC2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIInChI=1S/C25H26N4O2S/c1-16(2)23(30)29-25-28-21-10-9-20(14-22(21)32-25)24(31)27-12-11-26-15-17-7-8-18-5-3-4-6-19(18)13-17/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyLCKCEUCYWJQNFE-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.56
Rot. Bonds8

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

2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 5274795) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
PubChem CID5274795
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide
SMILESCC(C)C(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1
InChIInChI=1S/C25H26N4O2S/c1-16(2)23(30)29-25-28-21-10-9-20(14-22(21)32-25)24(31)27-12-11-26-15-17-7-8-18-5-3-4-6-19(18)13-17/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,27,31)(H,28,29,30)
InChIKeyLCKCEUCYWJQNFE-UHFFFAOYSA-N
XLogP4.56
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide (CID 5274795) is 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is CC(C)C(=O)Nc1nc2ccc(C(=O)NCCNCc3ccc4ccccc4c3)cc2s1.
What is the InChIKey of 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LCKCEUCYWJQNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-16(2)23(30)29-25-28-21-10-9-20(14-22(21)32-25)24(31)27-12-11-26-15-17-7-8-18-5-3-4-6-19(18)13-17/h3-10,13-14,16,26H,11-12,15H2,1-2H3,(H,27,31)(H,28,29,30).
What are the key properties of 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide?
2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 446.58 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropanoylamino)-N-[2-(naphthalen-2-ylmethylamino)ethyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 5274795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).