[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium

C22H25ClN3OS+ — CID 8541970

IUPAC[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccccc1Cl
InChIInChI=1S/C22H24ClN3OS/c1-25(14-17-6-2-3-7-18(17)23)15-21(27)26-12-10-16(11-13-26)22-24-19-8-4-5-9-20(19)28-22/h2-9,16H,10-15H2,1H3/p+1
InChIKeyZEIJQMFTEHUWQC-UHFFFAOYSA-O
MW414.98 g/mol
LogP3.37
Rot. Bonds5

About [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium

[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium (PubChem CID 8541970) has the molecular formula C22H25ClN3OS+ and a molecular weight of 414.98 g/mol. Its IUPAC name is [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
PubChem CID8541970
Molecular FormulaC22H25ClN3OS+
Molecular Weight414.98 g/mol
Exact Mass414.14
IUPAC Name[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium
SMILESC[NH+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccccc1Cl
InChIInChI=1S/C22H24ClN3OS/c1-25(14-17-6-2-3-7-18(17)23)15-21(27)26-12-10-16(11-13-26)22-24-19-8-4-5-9-20(19)28-22/h2-9,16H,10-15H2,1H3/p+1
InChIKeyZEIJQMFTEHUWQC-UHFFFAOYSA-O
XLogP3.37
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-methyl-(thiophen-3-ylmethyl)azanium
CID 8925700
4-amino-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]butan-1-one;dihydrochloride
CID 119830444
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-fluorophenyl)propan-1-one
CID 9429148
(2S)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(2-chlorophenoxy)propan-1-one
CID 29203481
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8792884
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 16857461
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
1-[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 8623665
2-(1,3-benzothiazol-2-ylmethylsulfanyl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 31465783
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 9108584
[2-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8910799
1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(benzotriazol-1-yl)ethanone
CID 17411065

Frequently Asked Questions

What is the IUPAC name of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
The IUPAC name of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium (CID 8541970) is [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
The canonical SMILES for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium is C[NH+](CC(=O)N1CCC(c2nc3ccccc3s2)CC1)Cc1ccccc1Cl.
What is the InChIKey of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
The InChIKey is ZEIJQMFTEHUWQC-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H24ClN3OS/c1-25(14-17-6-2-3-7-18(17)23)15-21(27)26-12-10-16(11-13-26)22-24-19-8-4-5-9-20(19)28-22/h2-9,16H,10-15H2,1H3/p+1.
What are the key properties of [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium?
[2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium has a molecular weight of 414.98 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-[(2-chlorophenyl)methyl]-methylazanium is sourced from PubChem (CID 8541970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).