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

C22H23N3OS — CID 120747160

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H23N3OS/c1-15-21(27-20(24-15)12-16-8-4-2-5-9-16)22(26)25-13-18(19(23)14-25)17-10-6-3-7-11-17/h2-11,18-19H,12-14,23H2,1H3/t18-,19+/m0/s1
InChIKeyOFQGYFAEJJNWSE-RBUKOAKNSA-N
MW377.51 g/mol
LogP3.61
Rot. Bonds4

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

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone (PubChem CID 120747160) has the molecular formula C22H23N3OS and a molecular weight of 377.51 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
PubChem CID120747160
Molecular FormulaC22H23N3OS
Molecular Weight377.51 g/mol
Exact Mass377.16
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
SMILESCc1nc(Cc2ccccc2)sc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C22H23N3OS/c1-15-21(27-20(24-15)12-16-8-4-2-5-9-16)22(26)25-13-18(19(23)14-25)17-10-6-3-7-11-17/h2-11,18-19H,12-14,23H2,1H3/t18-,19+/m0/s1
InChIKeyOFQGYFAEJJNWSE-RBUKOAKNSA-N
XLogP3.61
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
CID 120746669
(3R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124695692
(3R,4R)-1-(2-benzyl-4-methyl-1,3-thiazole-5-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120980109
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119559983
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methyl-2-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 120745045
(2-benzyl-4-methyl-1,3-thiazol-5-yl)-(4-phenylpiperazin-1-yl)methanone
CID 39080600
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120742338
(4-benzhydrylpiperazin-1-yl)-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 39080626
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120742243
1-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)ethanone
CID 72889611
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone (CID 120747160) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone is Cc1nc(Cc2ccccc2)sc1C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
The InChIKey is OFQGYFAEJJNWSE-RBUKOAKNSA-N. The full InChI is InChI=1S/C22H23N3OS/c1-15-21(27-20(24-15)12-16-8-4-2-5-9-16)22(26)25-13-18(19(23)14-25)17-10-6-3-7-11-17/h2-11,18-19H,12-14,23H2,1H3/t18-,19+/m0/s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone has a molecular weight of 377.51 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 120747160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).