(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

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Related Compounds

1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 71682791
N-methyl-N-(pyridin-3-ylmethyl)-1-[6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-yl]methanamine
CID 118739058
N-[(2-chloro-5-fluoro-4-pyridinyl)-(1,3-thiazol-2-yl)methyl]piperidine-4-carboxamide
CID 165124509
N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106785037
N-[(3-chloro-4-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106786090
N-[(3-chloro-4-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120434194
N-[(4-chloro-2-fluorophenyl)methyl]-N-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octan-2-amine
CID 120845336
2-[(2-Pyridin-3-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3-thiazole;hydrochloride
CID 120846412
5-[(2-Pyridin-3-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole;hydrochloride
CID 120846478
2-[(2-Pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3-thiazole;hydrochloride
CID 120910188
2-[(2-Pyridin-4-ylpiperazin-1-yl)methyl]-5-(trifluoromethyl)-1,3-thiazole
CID 120910189
5-[(2-Pyridin-4-ylpiperazin-1-yl)methyl]-2-(trifluoromethyl)-1,3-thiazole;hydrochloride
CID 120910276

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).