[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride

C17H21Cl2N3O3S — CID 120808884

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1.Cl.Cl
InChIInChI=1S/C17H19N3O3S.2ClH/c1-17(8-18)4-5-20(9-17)16(21)12-7-24-15(19-12)11-2-3-13-14(6-11)23-10-22-13;;/h2-3,6-7H,4-5,8-10,18H2,1H3;2*1H
InChIKeyNRNAHDSKKDGNGG-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.19
Rot. Bonds3

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 120808884) has the molecular formula C17H21Cl2N3O3S and a molecular weight of 418.35 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID120808884
Molecular FormulaC17H21Cl2N3O3S
Molecular Weight418.35 g/mol
Exact Mass417.07
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1.Cl.Cl
InChIInChI=1S/C17H19N3O3S.2ClH/c1-17(8-18)4-5-20(9-17)16(21)12-7-24-15(19-12)11-2-3-13-14(6-11)23-10-22-13;;/h2-3,6-7H,4-5,8-10,18H2,1H3;2*1H
InChIKeyNRNAHDSKKDGNGG-UHFFFAOYSA-N
XLogP3.19
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120809654
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119485198
[1-[[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methyl]-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120781006
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120806158
(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
N-[3-(aminomethyl)pentan-3-yl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide
CID 119570302
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
CID 127404795
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 120810267

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 120808884) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is CC1(CN)CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is NRNAHDSKKDGNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3S.2ClH/c1-17(8-18)4-5-20(9-17)16(21)12-7-24-15(19-12)11-2-3-13-14(6-11)23-10-22-13;;/h2-3,6-7H,4-5,8-10,18H2,1H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 418.35 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 120808884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).