[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone

C21H22N4OS — CID 120745045

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccn2)sc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H22N4OS/c1-14-19(27-20(24-14)18-9-5-6-10-23-18)21(26)25-12-16(11-22)17(13-25)15-7-3-2-4-8-15/h2-10,16-17H,11-13,22H2,1H3/t16-,17+/m1/s1
InChIKeyIMPDGCZIGRVCCG-SJORKVTESA-N
MW378.50 g/mol
LogP3.33
Rot. Bonds4

About [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (PubChem CID 120745045) has the molecular formula C21H22N4OS and a molecular weight of 378.50 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
PubChem CID120745045
Molecular FormulaC21H22N4OS
Molecular Weight378.50 g/mol
Exact Mass378.15
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(-c2ccccn2)sc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1
InChIInChI=1S/C21H22N4OS/c1-14-19(27-20(24-14)18-9-5-6-10-23-18)21(26)25-12-16(11-22)17(13-25)15-7-3-2-4-8-15/h2-10,16-17H,11-13,22H2,1H3/t16-,17+/m1/s1
InChIKeyIMPDGCZIGRVCCG-SJORKVTESA-N
XLogP3.33
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.33
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
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120742243
[(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]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
(3S)-1-(4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxamide
CID 95137194
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methyl-2-pyridinyl)methanone;dihydrochloride
CID 120743401
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
CID 120746669
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-pyridin-4-yl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120741704
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methylpyrazin-2-yl)methanone;dihydrochloride
CID 120741824
[(2R,6S)-2,6-dimethylpiperidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 39080704
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-propyl-1,3-thiazol-5-yl)methanone
CID 120741707
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylphenyl)methanone
CID 120745523

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone (CID 120745045) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is Cc1nc(-c2ccccn2)sc1C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
The InChIKey is IMPDGCZIGRVCCG-SJORKVTESA-N. The full InChI is InChI=1S/C21H22N4OS/c1-14-19(27-20(24-14)18-9-5-6-10-23-18)21(26)25-12-16(11-22)17(13-25)15-7-3-2-4-8-15/h2-10,16-17H,11-13,22H2,1H3/t16-,17+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone has a molecular weight of 378.50 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 120745045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).