2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride

C20H30Cl2N4OS — CID 119857615

IUPAC2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCCCN(C(=O)c1csc(CN)n1)C1CCCN(Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C20H28N4OS.2ClH/c1-2-10-24(20(25)18-15-26-19(12-21)22-18)17-9-6-11-23(14-17)13-16-7-4-3-5-8-16;;/h3-5,7-8,15,17H,2,6,9-14,21H2,1H3;2*1H
InChIKeyAJSIQRZMIKOPIO-UHFFFAOYSA-N
MW445.46 g/mol
LogP3.96
Rot. Bonds7

About 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride

2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride (PubChem CID 119857615) has the molecular formula C20H30Cl2N4OS and a molecular weight of 445.46 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
PubChem CID119857615
Molecular FormulaC20H30Cl2N4OS
Molecular Weight445.46 g/mol
Exact Mass444.15
IUPAC Name2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride
SMILESCCCN(C(=O)c1csc(CN)n1)C1CCCN(Cc2ccccc2)C1.Cl.Cl
InChIInChI=1S/C20H28N4OS.2ClH/c1-2-10-24(20(25)18-15-26-19(12-21)22-18)17-9-6-11-23(14-17)13-16-7-4-3-5-8-16;;/h3-5,7-8,15,17H,2,6,9-14,21H2,1H3;2*1H
InChIKeyAJSIQRZMIKOPIO-UHFFFAOYSA-N
XLogP3.96
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.46
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-benzylpiperidin-3-yl]-N-propylthiadiazole-5-carboxamide
CID 95274228
3-amino-N-(1-benzylpiperidin-3-yl)-N-propylpropanamide
CID 119857622
N-[(3S)-1-benzylpiperidin-3-yl]-3-methyl-N-propyltriazole-4-carboxamide
CID 129432508
2-benzyl-N-piperidin-4-yl-N-propyl-1,3-thiazole-4-carboxamide
CID 119823662
N-[(3R)-1-benzylpiperidin-3-yl]-N-propyl-1,3-benzodioxole-5-carboxamide
CID 52511574
3-amino-N-(1-benzylpiperidin-3-yl)-N-propylcyclopentane-1-carboxamide
CID 119857600
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-ethylacetamide
CID 66565211
2-(2-aminoethyl)-N-(1-benzylpiperidin-4-yl)-N-methyl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 120646306
N-[(3R)-1-benzylpiperidin-3-yl]-N-propyl-2-(1,2,4-triazol-1-yl)acetamide
CID 95284465
2-(aminomethyl)-N-(2-hydroxyethyl)-N-(1-methylpiperidin-4-yl)-1,3-thiazole-4-carboxamide
CID 66378238
2-(aminomethyl)-N-cyclopropyl-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66376261
2-(aminomethyl)-N-[(2-chlorophenyl)methyl]-N-cyclopentyl-1,3-thiazole-4-carboxamide
CID 100645896

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The IUPAC name of 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride (CID 119857615) is 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride.
What is the SMILES notation for 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The canonical SMILES for 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride is CCCN(C(=O)c1csc(CN)n1)C1CCCN(Cc2ccccc2)C1.Cl.Cl.
What is the InChIKey of 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride?
The InChIKey is AJSIQRZMIKOPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4OS.2ClH/c1-2-10-24(20(25)18-15-26-19(12-21)22-18)17-9-6-11-23(14-17)13-16-7-4-3-5-8-16;;/h3-5,7-8,15,17H,2,6,9-14,21H2,1H3;2*1H.
What are the key properties of 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride?
2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride has a molecular weight of 445.46 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(1-benzylpiperidin-3-yl)-N-propyl-1,3-thiazole-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119857615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).