[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone

C20H18F2N2O2S — CID 18090664

IUPAC[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18F2N2O2S/c21-20(22)26-14-10-8-13(9-11-14)19(25)24-12-4-3-6-16(24)18-23-15-5-1-2-7-17(15)27-18/h1-2,5,7-11,16,20H,3-4,6,12H2
InChIKeyPPRBYVMSNVVDNH-UHFFFAOYSA-N
MW388.44 g/mol
LogP5.27
Rot. Bonds4

About [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone

[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 18090664) has the molecular formula C20H18F2N2O2S and a molecular weight of 388.44 g/mol. Its IUPAC name is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
PubChem CID18090664
Molecular FormulaC20H18F2N2O2S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Name[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1)N1CCCCC1c1nc2ccccc2s1
InChIInChI=1S/C20H18F2N2O2S/c21-20(22)26-14-10-8-13(9-11-14)19(25)24-12-4-3-6-16(24)18-23-15-5-1-2-7-17(15)27-18/h1-2,5,7-11,16,20H,3-4,6,12H2
InChIKeyPPRBYVMSNVVDNH-UHFFFAOYSA-N
XLogP5.27
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methanone
CID 9461544
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 51143363
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 51332361
(2S)-1-[(2S)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 95319213
1,3-benzodioxol-5-yl-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]methanone
CID 41183194
2-[4-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 112789782
2-[3-[2-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]phenoxy]acetamide
CID 134048765
[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 51471043
5-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 94329999
5-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 124701827
[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 31790910
[2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 18097481

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 18090664) is [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)F)cc1)N1CCCCC1c1nc2ccccc2s1.
What is the InChIKey of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is PPRBYVMSNVVDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O2S/c21-20(22)26-14-10-8-13(9-11-14)19(25)24-12-4-3-6-16(24)18-23-15-5-1-2-7-17(15)27-18/h1-2,5,7-11,16,20H,3-4,6,12H2.
What are the key properties of [2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone?
[2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 388.44 g/mol, XLogP of 5.27, 4 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]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 18090664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).