3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide

C21H34N4O3S — CID 152769562

IUPAC3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide
SMILESCCCC(CCCCCNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCN
InChIInChI=1S/C21H34N4O3S/c1-2-6-16(24-18(27)10-12-22)7-4-3-5-13-23-14-11-15-8-9-17(26)19-20(15)29-21(28)25-19/h8-9,16,23,26H,2-7,10-14,22H2,1H3,(H,24,27)(H,25,28)
InChIKeyWOCUEZGLGUHMNX-UHFFFAOYSA-N
MW422.60 g/mol
LogP2.62
Rot. Bonds14

About 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide

3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide (PubChem CID 152769562) has the molecular formula C21H34N4O3S and a molecular weight of 422.60 g/mol. Its IUPAC name is 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide
PubChem CID152769562
Molecular FormulaC21H34N4O3S
Molecular Weight422.60 g/mol
Exact Mass422.24
IUPAC Name3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide
SMILESCCCC(CCCCCNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCN
InChIInChI=1S/C21H34N4O3S/c1-2-6-16(24-18(27)10-12-22)7-4-3-5-13-23-14-11-15-8-9-17(26)19-20(15)29-21(28)25-19/h8-9,16,23,26H,2-7,10-14,22H2,1H3,(H,24,27)(H,25,28)
InChIKeyWOCUEZGLGUHMNX-UHFFFAOYSA-N
XLogP2.62
TPSA120.24 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.60
LogP ≤ 52.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide 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-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide?
The IUPAC name of 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide (CID 152769562) is 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide.
What is the SMILES notation for 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide?
The canonical SMILES for 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide is CCCC(CCCCCNCCc1ccc(O)c2[nH]c(=O)sc12)NC(=O)CCN.
What is the InChIKey of 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide?
The InChIKey is WOCUEZGLGUHMNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3S/c1-2-6-16(24-18(27)10-12-22)7-4-3-5-13-23-14-11-15-8-9-17(26)19-20(15)29-21(28)25-19/h8-9,16,23,26H,2-7,10-14,22H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide?
3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide has a molecular weight of 422.60 g/mol, XLogP of 2.62, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[9-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]nonan-4-yl]propanamide is sourced from PubChem (CID 152769562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).