3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol

C13H19N3OS — CID 106348309

IUPAC3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc2scnc2c1N
InChIInChI=1S/C13H19N3OS/c1-8(2)9(5-6-17)16-10-3-4-11-13(12(10)14)15-7-18-11/h3-4,7-9,16-17H,5-6,14H2,1-2H3
InChIKeyDACKEYZDPIFUJE-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.70
Rot. Bonds5

About 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol

3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol (PubChem CID 106348309) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol
PubChem CID106348309
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol
SMILESCC(C)C(CCO)Nc1ccc2scnc2c1N
InChIInChI=1S/C13H19N3OS/c1-8(2)9(5-6-17)16-10-3-4-11-13(12(10)14)15-7-18-11/h3-4,7-9,16-17H,5-6,14H2,1-2H3
InChIKeyDACKEYZDPIFUJE-UHFFFAOYSA-N
XLogP2.70
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol 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 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol?
The IUPAC name of 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol (CID 106348309) is 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol.
What is the SMILES notation for 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol?
The canonical SMILES for 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol is CC(C)C(CCO)Nc1ccc2scnc2c1N.
What is the InChIKey of 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol?
The InChIKey is DACKEYZDPIFUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-8(2)9(5-6-17)16-10-3-4-11-13(12(10)14)15-7-18-11/h3-4,7-9,16-17H,5-6,14H2,1-2H3.
What are the key properties of 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol?
3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol has a molecular weight of 265.38 g/mol, XLogP of 2.70, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol is sourced from PubChem (CID 106348309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).