[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

C22H25N3OS — CID 120758984

IUPAC[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCOc1ccccc1-c1nc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1
InChIInChI=1S/C22H25N3OS/c1-26-21-10-6-5-9-19(21)22-24-18(15-27-22)13-25-12-17(11-23)20(14-25)16-7-3-2-4-8-16/h2-10,15,17,20H,11-14,23H2,1H3/t17-,20+/m1/s1
InChIKeyNZEBSZZUDGVYRZ-XLIONFOSSA-N
MW379.53 g/mol
LogP3.99
Rot. Bonds6

About [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine

[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (PubChem CID 120758984) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound Name[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
PubChem CID120758984
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine
SMILESCOc1ccccc1-c1nc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1
InChIInChI=1S/C22H25N3OS/c1-26-21-10-6-5-9-19(21)22-24-18(15-27-22)13-25-12-17(11-23)20(14-25)16-7-3-2-4-8-16/h2-10,15,17,20H,11-14,23H2,1H3/t17-,20+/m1/s1
InChIKeyNZEBSZZUDGVYRZ-XLIONFOSSA-N
XLogP3.99
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-1-[[2-(2-fluorophenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758662
[(3R,4R)-1-[(2-cyclohexyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120758737
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine
CID 120760389
(3S,4R)-1-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-amine;dihydrochloride
CID 120760388
[(3R,4R)-4-phenyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967267
(3S,4R)-1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120770225
[(3R,4R)-4-phenyl-1-[[2-(pyridin-2-ylmethoxy)phenyl]methyl]pyrrolidin-3-yl]methanamine
CID 120769592
[(3R,4R)-1-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine
CID 120759254
3-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5,5-diphenylimidazolidine-2,4-dione
CID 17402829
1-benzyl-3-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-5-phenylimidazolidine-2,4-dione
CID 55733328
[(3R,4R)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759213
[(3R,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120769405

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The IUPAC name of [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine (CID 120758984) is [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The canonical SMILES for [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is COc1ccccc1-c1nc(CN2C[C@@H](CN)[C@H](c3ccccc3)C2)cs1.
What is the InChIKey of [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
The InChIKey is NZEBSZZUDGVYRZ-XLIONFOSSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-26-21-10-6-5-9-19(21)22-24-18(15-27-22)13-25-12-17(11-23)20(14-25)16-7-3-2-4-8-16/h2-10,15,17,20H,11-14,23H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine?
[(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine has a molecular weight of 379.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-1-[[2-(2-methoxyphenyl)-1,3-thiazol-4-yl]methyl]-4-phenylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 120758984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).