[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone

C13H21N3OS — CID 124515136

IUPAC[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2csc(CCN)n2)[C@H]1C
InChIInChI=1S/C13H21N3OS/c1-9-4-3-7-16(10(9)2)13(17)11-8-18-12(15-11)5-6-14/h8-10H,3-7,14H2,1-2H3/t9-,10+/m1/s1
InChIKeyJLHLPFLQXGVFJT-ZJUUUORDSA-N
MW267.40 g/mol
LogP1.90
Rot. Bonds3

About [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone (PubChem CID 124515136) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
PubChem CID124515136
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCCN(C(=O)c2csc(CCN)n2)[C@H]1C
InChIInChI=1S/C13H21N3OS/c1-9-4-3-7-16(10(9)2)13(17)11-8-18-12(15-11)5-6-14/h8-10H,3-7,14H2,1-2H3/t9-,10+/m1/s1
InChIKeyJLHLPFLQXGVFJT-ZJUUUORDSA-N
XLogP1.90
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2-ethylpyrrolidin-1-yl)methanone;hydrochloride
CID 120624999
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 66390645
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 66389353
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 120645469
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(1-phenylpropyl)pyrrolidin-1-yl]methanone
CID 120627587
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(2,6-dimethylazepan-1-yl)methanone;hydrochloride
CID 120634134
1-[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]-N-cyclopropylpyrrolidine-2-carboxamide;hydrochloride
CID 120622964
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(2-methylpropyl)azepan-1-yl]methanone;hydrochloride
CID 120634912
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[2-(4-methylphenyl)piperidin-1-yl]methanone
CID 120632846
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-ethylazepan-1-yl)methanone
CID 66390147
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2-methylpiperidin-1-yl)methanone
CID 66376624

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone (CID 124515136) is [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCCN(C(=O)c2csc(CCN)n2)[C@H]1C.
What is the InChIKey of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is JLHLPFLQXGVFJT-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9-4-3-7-16(10(9)2)13(17)11-8-18-12(15-11)5-6-14/h8-10H,3-7,14H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone?
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 267.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethyl)-1,3-thiazol-4-yl]-[(2S,3R)-2,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 124515136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).