[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

C19H16FN3O3S — CID 87024156

IUPAC[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H16FN3O3S/c20-14-11-12(23(25)26)8-9-13(14)19(24)22-10-4-3-6-16(22)18-21-15-5-1-2-7-17(15)27-18/h1-2,5,7-9,11,16H,3-4,6,10H2
InChIKeyANGKHYYHJSRJMK-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.71
Rot. Bonds3

About [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (PubChem CID 87024156) has the molecular formula C19H16FN3O3S and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
PubChem CID87024156
Molecular FormulaC19H16FN3O3S
Molecular Weight385.42 g/mol
Exact Mass385.09
IUPAC Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1F)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C19H16FN3O3S/c20-14-11-12(23(25)26)8-9-13(14)19(24)22-10-4-3-6-16(22)18-21-15-5-1-2-7-17(15)27-18/h1-2,5,7-9,11,16H,3-4,6,10H2
InChIKeyANGKHYYHJSRJMK-UHFFFAOYSA-N
XLogP4.71
TPSA76.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(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-fluorophenyl)methanone
CID 26729542
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(3-nitrophenyl)methanone
CID 51143361
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 95568951
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone
CID 55583748
1-[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 51143357
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 134038688
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 55415894
(E)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2,6-difluorophenyl)prop-2-en-1-one
CID 95350608
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone (CID 87024156) is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is O=C(c1ccc([N+](=O)[O-])cc1F)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
The InChIKey is ANGKHYYHJSRJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O3S/c20-14-11-12(23(25)26)8-9-13(14)19(24)22-10-4-3-6-16(22)18-21-15-5-1-2-7-17(15)27-18/h1-2,5,7-9,11,16H,3-4,6,10H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone?
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone has a molecular weight of 385.42 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone is sourced from PubChem (CID 87024156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).