N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide

C20H22N4O2S — CID 45137729

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H22N4O2S/c21-15-6-3-4-7-16(15)24-19(25)8-2-1-5-11-22-20(26)14-9-10-17-18(12-14)27-13-23-17/h3-4,6-7,9-10,12-13H,1-2,5,8,11,21H2,(H,22,26)(H,24,25)
InChIKeyFDBYNWCLAULXJW-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.81
Rot. Bonds8

About N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 45137729) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide
PubChem CID45137729
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1ccc2ncsc2c1
InChIInChI=1S/C20H22N4O2S/c21-15-6-3-4-7-16(15)24-19(25)8-2-1-5-11-22-20(26)14-9-10-17-18(12-14)27-13-23-17/h3-4,6-7,9-10,12-13H,1-2,5,8,11,21H2,(H,22,26)(H,24,25)
InChIKeyFDBYNWCLAULXJW-UHFFFAOYSA-N
XLogP3.81
TPSA97.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[6-(2-aminoanilino)-6-oxohexyl]-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 N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide (CID 45137729) is N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide is Nc1ccccc1NC(=O)CCCCCNC(=O)c1ccc2ncsc2c1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is FDBYNWCLAULXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-15-6-3-4-7-16(15)24-19(25)8-2-1-5-11-22-20(26)14-9-10-17-18(12-14)27-13-23-17/h3-4,6-7,9-10,12-13H,1-2,5,8,11,21H2,(H,22,26)(H,24,25).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 45137729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).