1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone

C21H19ClN6OS — CID 78835543

IUPAC1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN6OS/c22-15-10-8-14(9-11-15)20-24-26-28(25-20)13-19(29)27-12-4-3-6-17(27)21-23-16-5-1-2-7-18(16)30-21/h1-2,5,7-11,17H,3-4,6,12-13H2
InChIKeyMOOQGUAPGAEUSV-UHFFFAOYSA-N
MW438.94 g/mol
LogP4.36
Rot. Bonds4

About 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone

1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone (PubChem CID 78835543) has the molecular formula C21H19ClN6OS and a molecular weight of 438.94 g/mol. Its IUPAC name is 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
PubChem CID78835543
Molecular FormulaC21H19ClN6OS
Molecular Weight438.94 g/mol
Exact Mass438.10
IUPAC Name1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C21H19ClN6OS/c22-15-10-8-14(9-11-15)20-24-26-28(25-20)13-19(29)27-12-4-3-6-17(27)21-23-16-5-1-2-7-18(16)30-21/h1-2,5,7-11,17H,3-4,6,12-13H2
InChIKeyMOOQGUAPGAEUSV-UHFFFAOYSA-N
XLogP4.36
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(2-chlorophenyl)tetrazol-2-yl]ethanone
CID 40891698
2-(1,3-benzothiazol-2-ylmethoxy)-1-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethanone
CID 25443579
2-[2-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 51143373
3-[2-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 41112764
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-chloro-6-fluorophenyl)ethanone
CID 25377292
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methanone
CID 41249317
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-1-one
CID 41208277
3-[2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 9209113
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(3,4-dichlorophenyl)ethanone
CID 25377303

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
The IUPAC name of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone (CID 78835543) is 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
The canonical SMILES for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2ccc(Cl)cc2)n1)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
The InChIKey is MOOQGUAPGAEUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6OS/c22-15-10-8-14(9-11-15)20-24-26-28(25-20)13-19(29)27-12-4-3-6-17(27)21-23-16-5-1-2-7-18(16)30-21/h1-2,5,7-11,17H,3-4,6,12-13H2.
What are the key properties of 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone?
1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone has a molecular weight of 438.94 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[5-(4-chlorophenyl)tetrazol-2-yl]ethanone is sourced from PubChem (CID 78835543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).