[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride

C14H25Cl2N3OS — CID 120807874

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2scnc2C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C14H23N3OS.2ClH/c1-13(2,3)11-10(19-9-16-11)12(18)17-6-5-14(4,7-15)8-17;;/h9H,5-8,15H2,1-4H3;2*1H
InChIKeyVFYGQOJYYCLQCU-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.10
Rot. Bonds2

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride (PubChem CID 120807874) has the molecular formula C14H25Cl2N3OS and a molecular weight of 354.35 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
PubChem CID120807874
Molecular FormulaC14H25Cl2N3OS
Molecular Weight354.35 g/mol
Exact Mass353.11
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2scnc2C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C14H23N3OS.2ClH/c1-13(2,3)11-10(19-9-16-11)12(18)17-6-5-14(4,7-15)8-17;;/h9H,5-8,15H2,1-4H3;2*1H
InChIKeyVFYGQOJYYCLQCU-UHFFFAOYSA-N
XLogP3.10
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-tert-butyl-1,3-thiazol-5-yl)-(3-methylpiperazin-1-yl)methanone;dihydrochloride
CID 119577957
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-ethyl-4-methyl-1,3-thiazol-5-yl)methanone;hydrochloride
CID 120807368
2-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-N,N-dimethylthiophene-3-sulfonamide
CID 120807309
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-(difluoromethylsulfanyl)thiophen-2-yl]methanone;hydrochloride
CID 120805466
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1-tert-butyl-5-methylpyrazol-4-yl)methanone
CID 120803983
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone;hydrochloride
CID 120804378
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone;dihydrochloride
CID 120807964
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120806158
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,5-dibromothiophen-3-yl)methanone;hydrochloride
CID 120806286
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(1,3-dimethylpyrazol-4-yl)methanone;hydrochloride
CID 120806262
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-ethyl-5-methylthiophen-2-yl)methanone
CID 120806775
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(1,3-thiazol-2-yl)propan-1-one;dihydrochloride
CID 120807012

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride (CID 120807874) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride is CC1(CN)CCN(C(=O)c2scnc2C(C)(C)C)C1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
The InChIKey is VFYGQOJYYCLQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3OS.2ClH/c1-13(2,3)11-10(19-9-16-11)12(18)17-6-5-14(4,7-15)8-17;;/h9H,5-8,15H2,1-4H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride has a molecular weight of 354.35 g/mol, XLogP of 3.10, 2 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-tert-butyl-1,3-thiazol-5-yl)methanone;dihydrochloride is sourced from PubChem (CID 120807874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).