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

C22H23N3O2S — CID 120748288

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCCOc1ccc(-c2nc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cs2)cc1
InChIInChI=1S/C22H23N3O2S/c1-2-27-17-10-8-16(9-11-17)21-24-20(14-28-21)22(26)25-12-18(19(23)13-25)15-6-4-3-5-7-15/h3-11,14,18-19H,2,12-13,23H2,1H3/t18-,19+/m0/s1
InChIKeyRWKFXZAGEXTCEH-RBUKOAKNSA-N
MW393.51 g/mol
LogP3.78
Rot. Bonds5

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone (PubChem CID 120748288) has the molecular formula C22H23N3O2S and a molecular weight of 393.51 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
PubChem CID120748288
Molecular FormulaC22H23N3O2S
Molecular Weight393.51 g/mol
Exact Mass393.15
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
SMILESCCOc1ccc(-c2nc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cs2)cc1
InChIInChI=1S/C22H23N3O2S/c1-2-27-17-10-8-16(9-11-17)21-24-20(14-28-21)22(26)25-12-18(19(23)13-25)15-6-4-3-5-7-15/h3-11,14,18-19H,2,12-13,23H2,1H3/t18-,19+/m0/s1
InChIKeyRWKFXZAGEXTCEH-RBUKOAKNSA-N
XLogP3.78
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 120659131
(4-aminopiperidin-1-yl)-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119373031
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120747391
1-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167150
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(methoxymethyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120749551
2-(4-ethoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 20987012
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 120743040
[4-[6-(4-ethoxyphenyl)pyridazin-3-yl]piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 121059808
[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119394984
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119661713
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120745042
[4-[2-(4-ethoxyphenyl)-1,3-thiazole-4-carbonyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 55618001

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone (CID 120748288) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone is CCOc1ccc(-c2nc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cs2)cc1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
The InChIKey is RWKFXZAGEXTCEH-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N3O2S/c1-2-27-17-10-8-16(9-11-17)21-24-20(14-28-21)22(26)25-12-18(19(23)13-25)15-6-4-3-5-7-15/h3-11,14,18-19H,2,12-13,23H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone has a molecular weight of 393.51 g/mol, XLogP of 3.78, 5 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]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 120748288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).