[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone

C18H16ClN3OS — CID 55415894

IUPAC[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Cl)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C18H16ClN3OS/c19-16-12(6-5-10-20-16)18(23)22-11-4-3-8-14(22)17-21-13-7-1-2-9-15(13)24-17/h1-2,5-7,9-10,14H,3-4,8,11H2
InChIKeyVJBCJPVYPXQDBE-UHFFFAOYSA-N
MW357.87 g/mol
LogP4.71
Rot. Bonds2

About [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone (PubChem CID 55415894) has the molecular formula C18H16ClN3OS and a molecular weight of 357.87 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
PubChem CID55415894
Molecular FormulaC18H16ClN3OS
Molecular Weight357.87 g/mol
Exact Mass357.07
IUPAC Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
SMILESO=C(c1cccnc1Cl)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C18H16ClN3OS/c19-16-12(6-5-10-20-16)18(23)22-11-4-3-8-14(22)17-21-13-7-1-2-9-15(13)24-17/h1-2,5-7,9-10,14H,3-4,8,11H2
InChIKeyVJBCJPVYPXQDBE-UHFFFAOYSA-N
XLogP4.71
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.87
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-fluorophenyl)methanone
CID 26729542
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chloro-4-pyridinyl)methanone
CID 38610096
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
CID 55759750
[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 41321083

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone (CID 55415894) is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone is O=C(c1cccnc1Cl)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone?
The InChIKey is VJBCJPVYPXQDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3OS/c19-16-12(6-5-10-20-16)18(23)22-11-4-3-8-14(22)17-21-13-7-1-2-9-15(13)24-17/h1-2,5-7,9-10,14H,3-4,8,11H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone?
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone has a molecular weight of 357.87 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone is sourced from PubChem (CID 55415894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).