1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine

C16H18N4S — CID 91265931

IUPAC1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine
SMILESCc1ccnc(NC(CCN)c2nsc3ccccc23)c1
InChIInChI=1S/C16H18N4S/c1-11-7-9-18-15(10-11)19-13(6-8-17)16-12-4-2-3-5-14(12)21-20-16/h2-5,7,9-10,13H,6,8,17H2,1H3,(H,18,19)
InChIKeyGNLQHVFPLFVEDL-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.50
Rot. Bonds5

About 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine

1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine (PubChem CID 91265931) has the molecular formula C16H18N4S and a molecular weight of 298.42 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine
PubChem CID91265931
Molecular FormulaC16H18N4S
Molecular Weight298.42 g/mol
Exact Mass298.13
IUPAC Name1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine
SMILESCc1ccnc(NC(CCN)c2nsc3ccccc23)c1
InChIInChI=1S/C16H18N4S/c1-11-7-9-18-15(10-11)19-13(6-8-17)16-12-4-2-3-5-14(12)21-20-16/h2-5,7,9-10,13H,6,8,17H2,1H3,(H,18,19)
InChIKeyGNLQHVFPLFVEDL-UHFFFAOYSA-N
XLogP3.50
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine 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 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine?
The IUPAC name of 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine (CID 91265931) is 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine.
What is the SMILES notation for 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine?
The canonical SMILES for 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine is Cc1ccnc(NC(CCN)c2nsc3ccccc23)c1.
What is the InChIKey of 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine?
The InChIKey is GNLQHVFPLFVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4S/c1-11-7-9-18-15(10-11)19-13(6-8-17)16-12-4-2-3-5-14(12)21-20-16/h2-5,7,9-10,13H,6,8,17H2,1H3,(H,18,19).
What are the key properties of 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine?
1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine has a molecular weight of 298.42 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-3-yl)-N-(4-methyl-2-pyridinyl)propane-1,3-diamine is sourced from PubChem (CID 91265931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).