[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone

C17H21N3O2S — CID 119816948

IUPAC[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCCC2CC(O)c2ccccc2)cs1
InChIInChI=1S/C17H21N3O2S/c18-10-16-19-14(11-23-16)17(22)20-8-4-7-13(20)9-15(21)12-5-2-1-3-6-12/h1-3,5-6,11,13,15,21H,4,7-10,18H2
InChIKeyVYQHMGVJXZSAAA-UHFFFAOYSA-N
MW331.44 g/mol
LogP2.33
Rot. Bonds5

About [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone

[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone (PubChem CID 119816948) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
PubChem CID119816948
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Name[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
SMILESNCc1nc(C(=O)N2CCCC2CC(O)c2ccccc2)cs1
InChIInChI=1S/C17H21N3O2S/c18-10-16-19-14(11-23-16)17(22)20-8-4-7-13(20)9-15(21)12-5-2-1-3-6-12/h1-3,5-6,11,13,15,21H,4,7-10,18H2
InChIKeyVYQHMGVJXZSAAA-UHFFFAOYSA-N
XLogP2.33
TPSA79.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(6-fluoro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 109389072
3-amino-1-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125134386
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119865871
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119860070
[4-(aminomethyl)phenyl]-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]methanone
CID 125134428
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 66378378
(5-chloro-2-pyridinyl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472239
(2R)-2-amino-1-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidin-1-yl]propan-1-one
CID 125118441
(1,5-dimethylpyrazol-3-yl)-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone
CID 111472339
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[2-(aminomethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 119686916
(2S)-1-[2-(aminomethyl)-1,3-thiazole-4-carbonyl]piperidine-2-carboxylic acid
CID 66381598
3-[(2S)-2-[(2R)-2-hydroxy-2-phenylethyl]pyrrolidine-1-carbonyl]benzoic acid
CID 129415441

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone (CID 119816948) is [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone is NCc1nc(C(=O)N2CCCC2CC(O)c2ccccc2)cs1.
What is the InChIKey of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
The InChIKey is VYQHMGVJXZSAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c18-10-16-19-14(11-23-16)17(22)20-8-4-7-13(20)9-15(21)12-5-2-1-3-6-12/h1-3,5-6,11,13,15,21H,4,7-10,18H2.
What are the key properties of [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone?
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone has a molecular weight of 331.44 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2-hydroxy-2-phenylethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119816948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).