[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C19H27Cl2N3OS — CID 120809654

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCC(C)c1ccc(-c2nc(C(=O)N3CCC(C)(CN)C3)cs2)cc1.Cl.Cl
InChIInChI=1S/C19H25N3OS.2ClH/c1-13(2)14-4-6-15(7-5-14)17-21-16(10-24-17)18(23)22-9-8-19(3,11-20)12-22;;/h4-7,10,13H,8-9,11-12,20H2,1-3H3;2*1H
InChIKeyHMYIIDFMYNLDFS-UHFFFAOYSA-N
MW416.42 g/mol
LogP4.59
Rot. Bonds4

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 120809654) has the molecular formula C19H27Cl2N3OS and a molecular weight of 416.42 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID120809654
Molecular FormulaC19H27Cl2N3OS
Molecular Weight416.42 g/mol
Exact Mass415.13
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCC(C)c1ccc(-c2nc(C(=O)N3CCC(C)(CN)C3)cs2)cc1.Cl.Cl
InChIInChI=1S/C19H25N3OS.2ClH/c1-13(2)14-4-6-15(7-5-14)17-21-16(10-24-17)18(23)22-9-8-19(3,11-20)12-22;;/h4-7,10,13H,8-9,11-12,20H2,1-3H3;2*1H
InChIKeyHMYIIDFMYNLDFS-UHFFFAOYSA-N
XLogP4.59
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120806158
(3-aminopyrrolidin-1-yl)-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone
CID 75513720
[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119546701
ethyl 1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylate
CID 36710487
1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119167775
4-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperazin-2-one
CID 36758301
5-methyl-1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117889
(4-methylpiperidin-1-yl)-[1-[2-(4-propan-2-ylphenyl)-1,3-thiazole-4-carbonyl]piperidin-4-yl]methanone
CID 55950587
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylpropan-1-one
CID 120809709
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120819742

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 120809654) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is CC(C)c1ccc(-c2nc(C(=O)N3CCC(C)(CN)C3)cs2)cc1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is HMYIIDFMYNLDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3OS.2ClH/c1-13(2)14-4-6-15(7-5-14)17-21-16(10-24-17)18(23)22-9-8-19(3,11-20)12-22;;/h4-7,10,13H,8-9,11-12,20H2,1-3H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 416.42 g/mol, XLogP of 4.59, 4 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]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120809654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).