(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine

C16H20N4S — CID 97229652

IUPAC(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine
SMILESC[C@@H](Cc1nc2ccccc2s1)NCCCn1cccn1
InChIInChI=1S/C16H20N4S/c1-13(17-8-4-10-20-11-5-9-18-20)12-16-19-14-6-2-3-7-15(14)21-16/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3/t13-/m0/s1
InChIKeySXZXLILGPWMQTF-ZDUSSCGKSA-N
MW300.43 g/mol
LogP3.10
Rot. Bonds7

About (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine

(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine (PubChem CID 97229652) has the molecular formula C16H20N4S and a molecular weight of 300.43 g/mol. Its IUPAC name is (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine.

Molecular Properties

Compound Name(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine
PubChem CID97229652
Molecular FormulaC16H20N4S
Molecular Weight300.43 g/mol
Exact Mass300.14
IUPAC Name(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine
SMILESC[C@@H](Cc1nc2ccccc2s1)NCCCn1cccn1
InChIInChI=1S/C16H20N4S/c1-13(17-8-4-10-20-11-5-9-18-20)12-16-19-14-6-2-3-7-15(14)21-16/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3/t13-/m0/s1
InChIKeySXZXLILGPWMQTF-ZDUSSCGKSA-N
XLogP3.10
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine 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 (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine?
The IUPAC name of (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine (CID 97229652) is (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine.
What is the SMILES notation for (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine?
The canonical SMILES for (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine is C[C@@H](Cc1nc2ccccc2s1)NCCCn1cccn1.
What is the InChIKey of (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine?
The InChIKey is SXZXLILGPWMQTF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20N4S/c1-13(17-8-4-10-20-11-5-9-18-20)12-16-19-14-6-2-3-7-15(14)21-16/h2-3,5-7,9,11,13,17H,4,8,10,12H2,1H3/t13-/m0/s1.
What are the key properties of (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine?
(2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine has a molecular weight of 300.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-benzothiazol-2-yl)-N-(3-pyrazol-1-ylpropyl)propan-2-amine is sourced from PubChem (CID 97229652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).