[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride

C17H23Cl2N3OS — CID 120807964

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-14(16(21)20-9-8-17(2,10-18)11-20)22-15(19-12)13-6-4-3-5-7-13;;/h3-7H,8-11,18H2,1-2H3;2*1H
InChIKeyHVCCXXLHVMGUGW-UHFFFAOYSA-N
MW388.36 g/mol
LogP3.77
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride (PubChem CID 120807964) has the molecular formula C17H23Cl2N3OS and a molecular weight of 388.36 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
PubChem CID120807964
Molecular FormulaC17H23Cl2N3OS
Molecular Weight388.36 g/mol
Exact Mass387.09
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCc1nc(-c2ccccc2)sc1C(=O)N1CCC(C)(CN)C1.Cl.Cl
InChIInChI=1S/C17H21N3OS.2ClH/c1-12-14(16(21)20-9-8-17(2,10-18)11-20)22-15(19-12)13-6-4-3-5-7-13;;/h3-7H,8-11,18H2,1-2H3;2*1H
InChIKeyHVCCXXLHVMGUGW-UHFFFAOYSA-N
XLogP3.77
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 120807368
4-hydroxy-1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidine-4-carboxylic acid
CID 119250782
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-methyl-6-phenyl-3-pyridinyl)methanone;dihydrochloride
CID 120808906
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one;dihydrochloride
CID 120808918
4-[5-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4-methyl-1,3-thiazol-2-yl]-2,5,6-trimethylpyridazin-3-one
CID 120808919
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-thiazol-5-yl)methanone
CID 120803771
(3R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696317
(3S)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696319
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 120804819
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 119539054
2-[1-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119177854
2-[4-(4-methyl-2-phenyl-1,3-thiazole-5-carbonyl)piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46637225

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride (CID 120807964) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride is Cc1nc(-c2ccccc2)sc1C(=O)N1CCC(C)(CN)C1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The InChIKey is HVCCXXLHVMGUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3OS.2ClH/c1-12-14(16(21)20-9-8-17(2,10-18)11-20)22-15(19-12)13-6-4-3-5-7-13;;/h3-7H,8-11,18H2,1-2H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride has a molecular weight of 388.36 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 120807964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).