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

C21H25Cl2N3O2S — CID 120742338

IUPAC[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2nc(C)c(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)o1.Cl.Cl
InChIInChI=1S/C21H23N3O2S.2ClH/c1-13-8-9-18(26-13)20-23-14(2)19(27-20)21(25)24-11-16(10-22)17(12-24)15-6-4-3-5-7-15;;/h3-9,16-17H,10-12,22H2,1-2H3;2*1H/t16-,17+;;/m1../s1
InChIKeyRKKBOHZPQLBVCN-LWPKXAGOSA-N
MW454.42 g/mol
LogP4.68
Rot. Bonds4

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

[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 120742338) has the molecular formula C21H25Cl2N3O2S and a molecular weight of 454.42 g/mol. Its IUPAC name is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID120742338
Molecular FormulaC21H25Cl2N3O2S
Molecular Weight454.42 g/mol
Exact Mass453.10
IUPAC Name[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2nc(C)c(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)o1.Cl.Cl
InChIInChI=1S/C21H23N3O2S.2ClH/c1-13-8-9-18(26-13)20-23-14(2)19(27-20)21(25)24-11-16(10-22)17(12-24)15-6-4-3-5-7-15;;/h3-9,16-17H,10-12,22H2,1-2H3;2*1H/t16-,17+;;/m1../s1
InChIKeyRKKBOHZPQLBVCN-LWPKXAGOSA-N
XLogP4.68
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.42
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(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-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone
CID 120743040
[(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]-[5-(5-methylfuran-2-yl)-1H-pyrazol-3-yl]methanone
CID 120744184
[(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-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120747391
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-benzyl-4-methyl-1,3-thiazol-5-yl)methanone
CID 120747160
(4-aminopiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119375760
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99633825
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
ethyl 1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 38414533

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 120742338) is [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is Cc1ccc(-c2nc(C)c(C(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)s2)o1.Cl.Cl.
What is the InChIKey of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is RKKBOHZPQLBVCN-LWPKXAGOSA-N. The full InChI is InChI=1S/C21H23N3O2S.2ClH/c1-13-8-9-18(26-13)20-23-14(2)19(27-20)21(25)24-11-16(10-22)17(12-24)15-6-4-3-5-7-15;;/h3-9,16-17H,10-12,22H2,1-2H3;2*1H/t16-,17+;;/m1../s1.
What are the key properties of [(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 454.42 g/mol, XLogP of 4.68, 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-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 120742338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).