[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

C17H22ClN3O2S — CID 120781006

IUPAC[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)C1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-17(9-18)4-5-20(10-17)7-13-8-23-16(19-13)12-2-3-14-15(6-12)22-11-21-14;/h2-3,6,8H,4-5,7,9-11,18H2,1H3;1H
InChIKeyASRLCSKSJNKWPJ-UHFFFAOYSA-N
MW367.90 g/mol
LogP3.13
Rot. Bonds4

About [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride

[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (PubChem CID 120781006) has the molecular formula C17H22ClN3O2S and a molecular weight of 367.90 g/mol. Its IUPAC name is [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.

Molecular Properties

Compound Name[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
PubChem CID120781006
Molecular FormulaC17H22ClN3O2S
Molecular Weight367.90 g/mol
Exact Mass367.11
IUPAC Name[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
SMILESCC1(CN)CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)C1.Cl
InChIInChI=1S/C17H21N3O2S.ClH/c1-17(9-18)4-5-20(10-17)7-13-8-23-16(19-13)12-2-3-14-15(6-12)22-11-21-14;/h2-3,6,8H,4-5,7,9-11,18H2,1H3;1H
InChIKeyASRLCSKSJNKWPJ-UHFFFAOYSA-N
XLogP3.13
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.90
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120773064
[1-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120780551
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
[3-methyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 120781008
[1-[[2-(2,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine
CID 120771371
1-[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]piperidin-4-yl]ethanol
CID 111113951
[1-[[2-(methoxymethyl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;dihydrochloride
CID 120771298
4-(7-azabicyclo[2.2.1]heptan-7-ylmethyl)-2-(1,3-benzodioxol-5-yl)-1,3-thiazole
CID 154741223
[3-methyl-1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120773260
[3-methyl-1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methanamine
CID 120967303
2-(1,3-benzodioxol-5-yl)-4-[(3-piperazin-1-ylpyrrolidin-1-yl)methyl]-1,3-thiazole
CID 120968502
2-(1,3-benzodioxol-5-yl)-4-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methylsulfinylmethyl]-1,3-thiazole
CID 167982842

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The IUPAC name of [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride (CID 120781006) is [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride.
What is the SMILES notation for [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The canonical SMILES for [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is CC1(CN)CCN(Cc2csc(-c3ccc4c(c3)OCO4)n2)C1.Cl.
What is the InChIKey of [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
The InChIKey is ASRLCSKSJNKWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S.ClH/c1-17(9-18)4-5-20(10-17)7-13-8-23-16(19-13)12-2-3-14-15(6-12)22-11-21-14;/h2-3,6,8H,4-5,7,9-11,18H2,1H3;1H.
What are the key properties of [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride?
[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride has a molecular weight of 367.90 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride is sourced from PubChem (CID 120781006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).