(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride

C19H23Cl2N3O2S — CID 120815551

IUPAC(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CCC1N.Cl.Cl
InChIInChI=1S/C19H21N3O2S.2ClH/c1-19(2)11-22(10-9-16(19)20)18(23)14-8-7-13(24-14)17-21-12-5-3-4-6-15(12)25-17;;/h3-8,16H,9-11,20H2,1-2H3;2*1H
InChIKeyMZSXTNSUHDLAOL-UHFFFAOYSA-N
MW428.39 g/mol
LogP4.60
Rot. Bonds2

About (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride

(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride (PubChem CID 120815551) has the molecular formula C19H23Cl2N3O2S and a molecular weight of 428.39 g/mol. Its IUPAC name is (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride
PubChem CID120815551
Molecular FormulaC19H23Cl2N3O2S
Molecular Weight428.39 g/mol
Exact Mass427.09
IUPAC Name(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride
SMILESCC1(C)CN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CCC1N.Cl.Cl
InChIInChI=1S/C19H21N3O2S.2ClH/c1-19(2)11-22(10-9-16(19)20)18(23)14-8-7-13(24-14)17-21-12-5-3-4-6-15(12)25-17;;/h3-8,16H,9-11,20H2,1-2H3;2*1H
InChIKeyMZSXTNSUHDLAOL-UHFFFAOYSA-N
XLogP4.60
TPSA72.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride?
The IUPAC name of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride (CID 120815551) is (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride.
What is the SMILES notation for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride?
The canonical SMILES for (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride is CC1(C)CN(C(=O)c2ccc(-c3nc4ccccc4s3)o2)CCC1N.Cl.Cl.
What is the InChIKey of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride?
The InChIKey is MZSXTNSUHDLAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S.2ClH/c1-19(2)11-22(10-9-16(19)20)18(23)14-8-7-13(24-14)17-21-12-5-3-4-6-15(12)25-17;;/h3-8,16H,9-11,20H2,1-2H3;2*1H.
What are the key properties of (4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride?
(4-amino-3,3-dimethylpiperidin-1-yl)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride has a molecular weight of 428.39 g/mol, XLogP of 4.60, 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)-[5-(1,3-benzothiazol-2-yl)furan-2-yl]methanone;dihydrochloride is sourced from PubChem (CID 120815551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).