4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride

C18H27Cl2N3OS — CID 119546602

IUPAC4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCNCC1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.Cl.Cl
InChIInChI=1S/C18H25N3OS.2ClH/c1-19-13-14-9-11-21(12-10-14)18(22)8-4-7-17-20-15-5-2-3-6-16(15)23-17;;/h2-3,5-6,14,19H,4,7-13H2,1H3;2*1H
InChIKeyYVKSKONDNWUURY-UHFFFAOYSA-N
MW404.41 g/mol
LogP3.92
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride

4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119546602) has the molecular formula C18H27Cl2N3OS and a molecular weight of 404.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119546602
Molecular FormulaC18H27Cl2N3OS
Molecular Weight404.41 g/mol
Exact Mass403.13
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCNCC1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.Cl.Cl
InChIInChI=1S/C18H25N3OS.2ClH/c1-19-13-14-9-11-21(12-10-14)18(22)8-4-7-17-20-15-5-2-3-6-16(15)23-17;;/h2-3,5-6,14,19H,4,7-13H2,1H3;2*1H
InChIKeyYVKSKONDNWUURY-UHFFFAOYSA-N
XLogP3.92
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride with MolForge

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Related Compounds

5-(1,3-benzothiazol-2-yl)-1-[4-(ethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 119644362
3-(1,3-benzothiazol-2-yl)-1-[4-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 60958041
(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]pyrrolidine-3-carboxylic acid
CID 125149514
1-(4-amino-3,3-dimethylpiperidin-1-yl)-4-(1,3-benzothiazol-2-yl)butan-1-one;dihydrochloride
CID 120817295
1-[4-(1,3-benzothiazol-2-yl)butanoyl]piperidin-4-one
CID 4875623
methyl 1-[3-(1,3-benzothiazol-2-yl)propanoyl]piperidine-4-carboxylate
CID 2516173
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
5-(1,3-benzothiazol-2-yl)-1-[3-(methylamino)piperidin-1-yl]pentan-1-one
CID 119487769
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
1-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-4-yl]-N-methylmethanamine
CID 63249392
1-[4-(1,3-benzothiazol-2-yl)butanoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250889
4-[4-(1,3-benzothiazol-2-yl)butanoyl]-N,N-dimethylpiperazine-1-sulfonamide
CID 32502992

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride (CID 119546602) is 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride is CNCC1CCN(C(=O)CCCc2nc3ccccc3s2)CC1.Cl.Cl.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is YVKSKONDNWUURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS.2ClH/c1-19-13-14-9-11-21(12-10-14)18(22)8-4-7-17-20-15-5-2-3-6-16(15)23-17;;/h2-3,5-6,14,19H,4,7-13H2,1H3;2*1H.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride?
4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 404.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119546602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).