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

C17H25Cl2N3O2S — CID 120814689

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(N)C(C)(C)C3)s2)o1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-10-5-6-12(22-10)15-19-11(2)14(23-15)16(21)20-8-7-13(18)17(3,4)9-20;;/h5-6,13H,7-9,18H2,1-4H3;2*1H
InChIKeyCNBNJOLEKYFHSP-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.06
Rot. Bonds2

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

(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (PubChem CID 120814689) has the molecular formula C17H25Cl2N3O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
PubChem CID120814689
Molecular FormulaC17H25Cl2N3O2S
Molecular Weight406.38 g/mol
Exact Mass405.10
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
SMILESCc1ccc(-c2nc(C)c(C(=O)N3CCC(N)C(C)(C)C3)s2)o1.Cl.Cl
InChIInChI=1S/C17H23N3O2S.2ClH/c1-10-5-6-12(22-10)15-19-11(2)14(23-15)16(21)20-8-7-13(18)17(3,4)9-20;;/h5-6,13H,7-9,18H2,1-4H3;2*1H
InChIKeyCNBNJOLEKYFHSP-UHFFFAOYSA-N
XLogP4.06
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.06
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
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)-[2-(4-ethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 120817234
[4-(cyclopropylmethylamino)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
CID 119624366
(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidine-3-carboxylic acid
CID 99633825
[2-(1-aminoethyl)piperidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 119436791
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride
CID 120815551
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
CID 120746669
N-[(3S)-1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]piperidin-3-yl]acetamide
CID 94796886
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride
CID 120742338
(4-amino-3,3-dimethylpiperidin-1-yl)-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]methanone
CID 120816910
1-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazole-5-carbonyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 38497854

Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride (CID 120814689) is (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is Cc1ccc(-c2nc(C)c(C(=O)N3CCC(N)C(C)(C)C3)s2)o1.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
The InChIKey is CNBNJOLEKYFHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2S.2ClH/c1-10-5-6-12(22-10)15-19-11(2)14(23-15)16(21)20-8-7-13(18)17(3,4)9-20;;/h5-6,13H,7-9,18H2,1-4H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-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 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-3,3-dimethylpiperidin-1-yl)-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone;dihydrochloride is sourced from PubChem (CID 120814689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).