[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone

C19H15ClF2N2OS — CID 95568951

IUPAC[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H15ClF2N2OS/c20-12-10-14(22)13(21)9-11(12)19(25)24-8-4-3-6-16(24)18-23-15-5-1-2-7-17(15)26-18/h1-2,5,7,9-10,16H,3-4,6,8H2/t16-/m1/s1
InChIKeyVHXQFFZTUAEZQX-MRXNPFEDSA-N
MW392.86 g/mol
LogP5.60
Rot. Bonds2

About [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone

[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone (PubChem CID 95568951) has the molecular formula C19H15ClF2N2OS and a molecular weight of 392.86 g/mol. Its IUPAC name is [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
PubChem CID95568951
Molecular FormulaC19H15ClF2N2OS
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Name[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)cc1Cl)N1CCCC[C@@H]1c1nc2ccccc2s1
InChIInChI=1S/C19H15ClF2N2OS/c20-12-10-14(22)13(21)9-11(12)19(25)24-8-4-3-6-16(24)18-23-15-5-1-2-7-17(15)26-18/h1-2,5,7,9-10,16H,3-4,6,8H2/t16-/m1/s1
InChIKeyVHXQFFZTUAEZQX-MRXNPFEDSA-N
XLogP5.60
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.86
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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]-(2,4-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)piperidin-1-yl]-(2-chloro-3-pyridinyl)methanone
CID 55415894
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-fluoro-4-nitrophenyl)methanone
CID 87024156
[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 41012818
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
(2-chloro-4,5-difluorophenyl)-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]methanone
CID 94803151
bis[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]methanone
CID 47087499
4-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-1-methylquinolin-2-one
CID 55759750
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 [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The IUPAC name of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone (CID 95568951) is [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone.
What is the SMILES notation for [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The canonical SMILES for [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone is O=C(c1cc(F)c(F)cc1Cl)N1CCCC[C@@H]1c1nc2ccccc2s1.
What is the InChIKey of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
The InChIKey is VHXQFFZTUAEZQX-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H15ClF2N2OS/c20-12-10-14(22)13(21)9-11(12)19(25)24-8-4-3-6-16(24)18-23-15-5-1-2-7-17(15)26-18/h1-2,5,7,9-10,16H,3-4,6,8H2/t16-/m1/s1.
What are the key properties of [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone?
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone has a molecular weight of 392.86 g/mol, XLogP of 5.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone is sourced from PubChem (CID 95568951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).