1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride

C19H29Cl2N3OS — CID 119377863

IUPAC1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCCC(N)C1.Cl.Cl
InChIInChI=1S/C19H27N3OS.2ClH/c1-3-19(4-2,18(23)22-11-7-8-14(20)13-22)12-17-21-15-9-5-6-10-16(15)24-17;;/h5-6,9-10,14H,3-4,7-8,11-13,20H2,1-2H3;2*1H
InChIKeyNBBZMRUNZBKJCK-UHFFFAOYSA-N
MW418.43 g/mol
LogP4.44
Rot. Bonds5

About 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride

1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride (PubChem CID 119377863) has the molecular formula C19H29Cl2N3OS and a molecular weight of 418.43 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
PubChem CID119377863
Molecular FormulaC19H29Cl2N3OS
Molecular Weight418.43 g/mol
Exact Mass417.14
IUPAC Name1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride
SMILESCCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCCC(N)C1.Cl.Cl
InChIInChI=1S/C19H27N3OS.2ClH/c1-3-19(4-2,18(23)22-11-7-8-14(20)13-22)12-17-21-15-9-5-6-10-16(15)24-17;;/h5-6,9-10,14H,3-4,7-8,11-13,20H2,1-2H3;2*1H
InChIKeyNBBZMRUNZBKJCK-UHFFFAOYSA-N
XLogP4.44
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylmethyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one
CID 119635596
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-1-piperazin-1-ylbutan-1-one
CID 119400675
3-(1,3-benzothiazol-2-ylmethyl)piperidine-1-carboxylic acid
CID 67401826
3-(1,3-benzothiazol-2-yl)-2-methyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylpropan-1-one;dihydrochloride
CID 119540157
N-(2-amino-2-methylpropyl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide;dihydrochloride
CID 119626489
2-[4-[2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoyl]piperazin-1-yl]-N-(2-chlorophenyl)acetamide
CID 38873494
1-[(3R)-3-aminopyrrolidin-1-yl]-5-(1,3-benzothiazol-2-yl)pentan-1-one
CID 119409407
1,3-benzothiazol-2-yl-[(3S)-3-[(E)-but-2-enyl]piperidin-1-yl]methanone
CID 144766374
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(4-hydroxypyrrolidin-3-yl)methyl]butanamide;dihydrochloride
CID 120948578
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
2-(1,3-benzothiazol-2-ylmethyl)-2-ethyl-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 111539750
3-(1,3-benzothiazol-2-ylmethyl)pentan-3-amine
CID 79818843

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride (CID 119377863) is 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride is CCC(CC)(Cc1nc2ccccc2s1)C(=O)N1CCCC(N)C1.Cl.Cl.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride?
The InChIKey is NBBZMRUNZBKJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3OS.2ClH/c1-3-19(4-2,18(23)22-11-7-8-14(20)13-22)12-17-21-15-9-5-6-10-16(15)24-17;;/h5-6,9-10,14H,3-4,7-8,11-13,20H2,1-2H3;2*1H.
What are the key properties of 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride?
1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride has a molecular weight of 418.43 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119377863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).