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

C19H25N3O2S — CID 120742243

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOC(C)c1nc(C)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C19H25N3O2S/c1-12-17(25-18(21-12)13(2)24-3)19(23)22-10-15(9-20)16(11-22)14-7-5-4-6-8-14/h4-8,13,15-16H,9-11,20H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeyKCUMNSZMSGIURZ-CZVYVAOFSA-N
MW359.50 g/mol
LogP2.97
Rot. Bonds5

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 120742243) has the molecular formula C19H25N3O2S and a molecular weight of 359.50 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID120742243
Molecular FormulaC19H25N3O2S
Molecular Weight359.50 g/mol
Exact Mass359.17
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCOC(C)c1nc(C)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1
InChIInChI=1S/C19H25N3O2S/c1-12-17(25-18(21-12)13(2)24-3)19(23)22-10-15(9-20)16(11-22)14-7-5-4-6-8-14/h4-8,13,15-16H,9-11,20H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeyKCUMNSZMSGIURZ-CZVYVAOFSA-N
XLogP2.97
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.97
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-pyridin-2-yl-1,3-thiazol-5-yl)methanone
CID 120745045
[(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
[4-(aminomethyl)piperidin-1-yl]-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 124688093
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-ethoxyethyl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120741714
(3S)-1-[2-[(1R)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 124610485
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzothiophen-2-yl)methanone
CID 120744668
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
(3R)-1-[2-[(1S)-1-methoxyethyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99718226
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(2-methyl-4-propan-2-ylpyrimidin-5-yl)methanone
CID 120744528
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3-methylsulfanylthiophen-2-yl)methanone;hydrochloride
CID 120745110

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone (CID 120742243) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone is COC(C)c1nc(C)c(C(=O)N2C[C@@H](CN)[C@H](c3ccccc3)C2)s1.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is KCUMNSZMSGIURZ-CZVYVAOFSA-N. The full InChI is InChI=1S/C19H25N3O2S/c1-12-17(25-18(21-12)13(2)24-3)19(23)22-10-15(9-20)16(11-22)14-7-5-4-6-8-14/h4-8,13,15-16H,9-11,20H2,1-3H3/t13?,15-,16+/m1/s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 359.50 g/mol, XLogP of 2.97, 5 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]-[2-(1-methoxyethyl)-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 120742243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).