[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride

C17H25Cl2N3O2S — CID 119436791

IUPAC[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCCCC3C(C)N)s2)o1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-10-7-8-14(22-10)16-19-12(3)15(23-16)17(21)20-9-5-4-6-13(20)11(2)18;;/h7-8,11,13H,4-6,9,18H2,1-3H3;2*1H
InChIKeyHGCUKJUCMKNXRB-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.21
Rot. Bonds3

About [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride

[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 119436791) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID119436791
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCCCC3C(C)N)s2)o1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-10-7-8-14(22-10)16-19-12(3)15(23-16)17(21)20-9-5-4-6-13(20)11(2)18;;/h7-8,11,13H,4-6,9,18H2,1-3H3;2*1H
InChIKeyHGCUKJUCMKNXRB-UHFFFAOYSA-N
XLogP4.21
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-aminopiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119375760
[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-[(2R)-2-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]methanone
CID 97071448
(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99633825
[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 51949221
4-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]-3-propan-2-ylpiperazin-2-one
CID 138997530
ethyl 1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-4-carboxylate
CID 38414533
(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120814689
[2-(1-aminoethyl)piperidin-1-yl]-(3-methylthiophen-2-yl)methanone;hydrochloride
CID 119434857
[2-(1-aminoethyl)piperidin-1-yl]-(2,4-dimethyl-1,3-oxazol-5-yl)methanone
CID 81476373
N-[(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]acetamide
CID 94796886
[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
CID 119624366
N-cyclopentyl-N-ethyl-4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carboxamide
CID 71896501

Frequently Asked Questions

What is the IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 119436791) is [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is Cc1ccc(-c2nc(C)c(C(=O)N3CCCCC3C(C)N)s2)o1.Cl.Cl.
What is the InChIKey of [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is HGCUKJUCMKNXRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.2ClH/c1-10-7-8-14(22-10)16-19-12(3)15(23-16)17(21)20-9-5-4-6-13(20)11(2)18;;/h7-8,11,13H,4-6,9,18H2,1-3H3;2*1H.
What are the key properties of [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride has a molecular weight of 406.38 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 119436791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).