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

C16H19Cl2N3O3S — CID 119485198

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C16H17N3O3S.2ClH/c17-6-10-3-4-19(7-10)16(20)12-8-23-15(18-12)11-1-2-13-14(5-11)22-9-21-13;;/h1-2,5,8,10H,3-4,6-7,9,17H2;2*1H
InChIKeyAPNMPSSMIJVRQB-UHFFFAOYSA-N
MW404.32 g/mol
LogP2.80
Rot. Bonds3

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

[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (PubChem CID 119485198) has the molecular formula C16H19Cl2N3O3S and a molecular weight of 404.32 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
PubChem CID119485198
Molecular FormulaC16H19Cl2N3O3S
Molecular Weight404.32 g/mol
Exact Mass403.05
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
SMILESCl.Cl.NCC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1
InChIInChI=1S/C16H17N3O3S.2ClH/c17-6-10-3-4-19(7-10)16(20)12-8-23-15(18-12)11-1-2-13-14(5-11)22-9-21-13;;/h1-2,5,8,10H,3-4,6-7,9,17H2;2*1H
InChIKeyAPNMPSSMIJVRQB-UHFFFAOYSA-N
XLogP2.80
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.32
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-aminopiperidin-1-yl)-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119374811
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidin-3-yl]acetamide
CID 126797589
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119561840
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 120808884
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354021
[4-(aminomethyl)piperidin-1-yl]-[2-(furan-3-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119424072
4-[2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbonyl]-1-cyclopropylpiperazin-2-one
CID 127404795
[2-(1-aminoethyl)morpholin-4-yl]-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-4-yl]methanone
CID 167922901
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119486756
N-[2-(aminomethyl)cyclohexyl]-2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119610815
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-oxazol-4-yl]methanone
CID 124612021
[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
CID 120570866

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride (CID 119485198) is [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is Cl.Cl.NCC1CCN(C(=O)c2csc(-c3ccc4c(c3)OCO4)n2)C1.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
The InChIKey is APNMPSSMIJVRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S.2ClH/c17-6-10-3-4-19(7-10)16(20)12-8-23-15(18-12)11-1-2-13-14(5-11)22-9-21-13;;/h1-2,5,8,10H,3-4,6-7,9,17H2;2*1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride has a molecular weight of 404.32 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]methanone;dihydrochloride is sourced from PubChem (CID 119485198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).