1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride

C18H27Cl2N3OS — CID 120817295

IUPAC1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
SMILESCC1(C)CN(C(=O)CCCc2nc3ccccc3s2)CCC1N.Cl.Cl
InChIInChI=1S/C18H25N3OS.2ClH/c1-18(2)12-21(11-10-15(18)19)17(22)9-5-8-16-20-13-6-3-4-7-14(13)23-16;;/h3-4,6-7,15H,5,8-12,19H2,1-2H3;2*1H
InChIKeyWCJGEHLVZWHPBM-UHFFFAOYSA-N
MW404.41 g/mol
LogP4.05
Rot. Bonds4

About 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride

1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride (PubChem CID 120817295) has the molecular formula C18H27Cl2N3OS and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
PubChem CID120817295
Molecular FormulaC18H27Cl2N3OS
Molecular Weight404.41 g/mol
Exact Mass403.13
IUPAC Name1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
SMILESCC1(C)CN(C(=O)CCCc2nc3ccccc3s2)CCC1N.Cl.Cl
InChIInChI=1S/C18H25N3OS.2ClH/c1-18(2)12-21(11-10-15(18)19)17(22)9-5-8-16-20-13-6-3-4-7-14(13)23-16;;/h3-4,6-7,15H,5,8-12,19H2,1-2H3;2*1H
InChIKeyWCJGEHLVZWHPBM-UHFFFAOYSA-N
XLogP4.05
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride with MolForge

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119546602
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 120808073
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one
CID 115269770
3-(1,3-benzothiazol-2-yl)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131918
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride?
The IUPAC name of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride (CID 120817295) is 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride is CC1(C)CN(C(=O)CCCc2nc3ccccc3s2)CCC1N.Cl.Cl.
What is the InChIKey of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride?
The InChIKey is WCJGEHLVZWHPBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.2ClH/c1-18(2)12-21(11-10-15(18)19)17(22)9-5-8-16-20-13-6-3-4-7-14(13)23-16;;/h3-4,6-7,15H,5,8-12,19H2,1-2H3;2*1H.
What are the key properties of 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride?
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride has a molecular weight of 404.41 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 120817295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).