1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride

C16H22Cl2N4OS — CID 119540676

IUPAC1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(-c3cccnc3)n2)C1.Cl.Cl
InChIInChI=1S/C16H20N4OS.2ClH/c1-17-8-12-4-6-20(10-12)15(21)7-14-11-22-16(19-14)13-3-2-5-18-9-13;;/h2-3,5,9,11-12,17H,4,6-8,10H2,1H3;2*1H
InChIKeyFIYJUOXPSQCBJR-UHFFFAOYSA-N
MW389.35 g/mol
LogP2.66
Rot. Bonds5

About 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride

1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride (PubChem CID 119540676) has the molecular formula C16H22Cl2N4OS and a molecular weight of 389.35 g/mol. Its IUPAC name is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
PubChem CID119540676
Molecular FormulaC16H22Cl2N4OS
Molecular Weight389.35 g/mol
Exact Mass388.09
IUPAC Name1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
SMILESCNCC1CCN(C(=O)Cc2csc(-c3cccnc3)n2)C1.Cl.Cl
InChIInChI=1S/C16H20N4OS.2ClH/c1-17-8-12-4-6-20(10-12)15(21)7-14-11-22-16(19-14)13-3-2-5-18-9-13;;/h2-3,5,9,11-12,17H,4,6-8,10H2,1H3;2*1H
InChIKeyFIYJUOXPSQCBJR-UHFFFAOYSA-N
XLogP2.66
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.35
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;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

1-[4-(aminomethyl)piperidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride
CID 119423521
2-[(2R)-4-[2-(2-pyridin-3-yl-1,3-thiazol-4-yl)acetyl]morpholin-2-yl]acetic acid
CID 125119116
1-piperazin-1-yl-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 39161804
2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone;dihydrochloride
CID 119397745
1-(2-phenylmorpholin-4-yl)-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134040035
1-[4-(2-methylpropyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134061266
2-methyl-N-[4-[2-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119539615
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119540284
2-(2-pyridin-3-yl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 39080939
1-[4-(methylaminomethyl)piperidin-1-yl]-2-[2-(5-methylfuran-2-yl)-1,3-thiazol-4-yl]ethanone;dihydrochloride
CID 119545183
1-[3-(methylaminomethyl)piperidin-1-yl]-2-pyridin-3-ylethanone
CID 62691421
1-[4-(oxolane-2-carbonyl)piperazin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone
CID 134059948

Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The IUPAC name of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride (CID 119540676) is 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride.
What is the SMILES notation for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The canonical SMILES for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride is CNCC1CCN(C(=O)Cc2csc(-c3cccnc3)n2)C1.Cl.Cl.
What is the InChIKey of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
The InChIKey is FIYJUOXPSQCBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4OS.2ClH/c1-17-8-12-4-6-20(10-12)15(21)7-14-11-22-16(19-14)13-3-2-5-18-9-13;;/h2-3,5,9,11-12,17H,4,6-8,10H2,1H3;2*1H.
What are the key properties of 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride?
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride has a molecular weight of 389.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-(2-pyridin-3-yl-1,3-thiazol-4-yl)ethanone;dihydrochloride is sourced from PubChem (CID 119540676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).