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

C16H23Cl2N3OS — CID 119830444

IUPAC4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H21N3OS.2ClH/c17-9-3-6-15(20)19-10-7-12(8-11-19)16-18-13-4-1-2-5-14(13)21-16;;/h1-2,4-5,12H,3,6-11,17H2;2*1H
InChIKeySESVOTJXTGWHOO-UHFFFAOYSA-N
MW376.35 g/mol
LogP3.58
Rot. Bonds4

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

4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119830444) has the molecular formula C16H23Cl2N3OS and a molecular weight of 376.35 g/mol. Its IUPAC name is 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119830444
Molecular FormulaC16H23Cl2N3OS
Molecular Weight376.35 g/mol
Exact Mass375.09
IUPAC Name4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCl.Cl.NCCCC(=O)N1CCC(c2nc3ccccc3s2)CC1
InChIInChI=1S/C16H21N3OS.2ClH/c17-9-3-6-15(20)19-10-7-12(8-11-19)16-18-13-4-1-2-5-14(13)21-16;;/h1-2,4-5,12H,3,6-11,17H2;2*1H
InChIKeySESVOTJXTGWHOO-UHFFFAOYSA-N
XLogP3.58
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 9108584
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one
CID 51276753
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone;dihydrochloride
CID 119830419
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065
(2S)-2-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one
CID 79023936
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 120639839
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,6-difluorophenyl)methanone
CID 1430879

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride (CID 119830444) is 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride is Cl.Cl.NCCCC(=O)N1CCC(c2nc3ccccc3s2)CC1.
What is the InChIKey of 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is SESVOTJXTGWHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3OS.2ClH/c17-9-3-6-15(20)19-10-7-12(8-11-19)16-18-13-4-1-2-5-14(13)21-16;;/h1-2,4-5,12H,3,6-11,17H2;2*1H.
What are the key properties of 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride?
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 376.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119830444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).