(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

C17H21ClN4S — CID 129466040

IUPAC(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESClc1cnccc1CN(Cc1nccs1)[C@H]1CC12CCNCC2
InChIInChI=1S/C17H21ClN4S/c18-14-10-20-4-1-13(14)11-22(12-16-21-7-8-23-16)15-9-17(15)2-5-19-6-3-17/h1,4,7-8,10,15,19H,2-3,5-6,9,11-12H2/t15-/m0/s1
InChIKeyTVZCRBJRSBECBS-HNNXBMFYSA-N
MW348.90 g/mol
LogP3.34
Rot. Bonds5

About (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine

(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (PubChem CID 129466040) has the molecular formula C17H21ClN4S and a molecular weight of 348.90 g/mol. Its IUPAC name is (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
PubChem CID129466040
Molecular FormulaC17H21ClN4S
Molecular Weight348.90 g/mol
Exact Mass348.12
IUPAC Name(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
SMILESClc1cnccc1CN(Cc1nccs1)[C@H]1CC12CCNCC2
InChIInChI=1S/C17H21ClN4S/c18-14-10-20-4-1-13(14)11-22(12-16-21-7-8-23-16)15-9-17(15)2-5-19-6-3-17/h1,4,7-8,10,15,19H,2-3,5-6,9,11-12H2/t15-/m0/s1
InChIKeyTVZCRBJRSBECBS-HNNXBMFYSA-N
XLogP3.34
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-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)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The IUPAC name of (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine (CID 129466040) is (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine.
What is the SMILES notation for (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The canonical SMILES for (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is Clc1cnccc1CN(Cc1nccs1)[C@H]1CC12CCNCC2.
What is the InChIKey of (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
The InChIKey is TVZCRBJRSBECBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21ClN4S/c18-14-10-20-4-1-13(14)11-22(12-16-21-7-8-23-16)15-9-17(15)2-5-19-6-3-17/h1,4,7-8,10,15,19H,2-3,5-6,9,11-12H2/t15-/m0/s1.
What are the key properties of (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine?
(2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine has a molecular weight of 348.90 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3-chloro-4-pyridinyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine is sourced from PubChem (CID 129466040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).