[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone

C20H21N3O2S — CID 120746669

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
SMILESCc1ccc(-c2nc(C)c(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)s2)o1
InChIInChI=1S/C20H21N3O2S/c1-12-8-9-17(25-12)19-22-13(2)18(26-19)20(24)23-10-15(16(21)11-23)14-6-4-3-5-7-14/h3-9,15-16H,10-11,21H2,1-2H3/t15-,16+/m0/s1
InChIKeyYHTJCLLSVCBOBQ-JKSUJKDBSA-N
MW367.47 g/mol
LogP3.59
Rot. Bonds3

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone (PubChem CID 120746669) has the molecular formula C20H21N3O2S and a molecular weight of 367.47 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
PubChem CID120746669
Molecular FormulaC20H21N3O2S
Molecular Weight367.47 g/mol
Exact Mass367.14
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
SMILESCc1ccc(-c2nc(C)c(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)s2)o1
InChIInChI=1S/C20H21N3O2S/c1-12-8-9-17(25-12)19-22-13(2)18(26-19)20(24)23-10-15(16(21)11-23)14-6-4-3-5-7-14/h3-9,15-16H,10-11,21H2,1-2H3/t15-,16+/m0/s1
InChIKeyYHTJCLLSVCBOBQ-JKSUJKDBSA-N
XLogP3.59
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120742338
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120747391
(4-aminopiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119375760
(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99633825
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 120743040
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120814689
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 120745045
ethyl 1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 38414533
[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-[4-(3-phenylprop-2-enyl)piperazin-1-yl]methanone
CID 55667282
N-[(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]acetamide
CID 94796886

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone (CID 120746669) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone is Cc1ccc(-c2nc(C)c(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)s2)o1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone?
The InChIKey is YHTJCLLSVCBOBQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H21N3O2S/c1-12-8-9-17(25-12)19-22-13(2)18(26-19)20(24)23-10-15(16(21)11-23)14-6-4-3-5-7-14/h3-9,15-16H,10-11,21H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone has a molecular weight of 367.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 120746669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).