(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

C17H22F2N4OS — CID 168899979

IUPAC(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
SMILESCN(C)CCN1CCC[C@@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C17H22F2N4OS/c1-22(2)6-7-23-5-3-4-11(10-23)16(24)21-17-20-15-13(19)8-12(18)9-14(15)25-17/h8-9,11H,3-7,10H2,1-2H3,(H,20,21,24)/t11-/m1/s1
InChIKeyNOPAIELWJAFUCL-LLVKDONJSA-N
MW368.45 g/mol
LogP2.79
Rot. Bonds5

About (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide

(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide (PubChem CID 168899979) has the molecular formula C17H22F2N4OS and a molecular weight of 368.45 g/mol. Its IUPAC name is (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
PubChem CID168899979
Molecular FormulaC17H22F2N4OS
Molecular Weight368.45 g/mol
Exact Mass368.15
IUPAC Name(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
SMILESCN(C)CCN1CCC[C@@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C17H22F2N4OS/c1-22(2)6-7-23-5-3-4-11(10-23)16(24)21-17-20-15-13(19)8-12(18)9-14(15)25-17/h8-9,11H,3-7,10H2,1-2H3,(H,20,21,24)/t11-/m1/s1
InChIKeyNOPAIELWJAFUCL-LLVKDONJSA-N
XLogP2.79
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
CID 171529930
1-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 177079750
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(3-fluoropyrrolidin-1-yl)ethyl]piperidine-3-carboxamide
CID 177079634
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-methylpiperidine-3-carboxamide
CID 162345703
5-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]-1-[2-(dimethylamino)ethyl]piperidine-3-carboxylic acid
CID 177079711
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4-[2-(dimethylamino)ethyl]morpholine-2-carboxamide
CID 171529887
3-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-N-propan-2-ylpiperidine-1,3-dicarboxamide
CID 177079734
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-8-[2-(dimethylamino)ethyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 171529970
N-(4-benzyl-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 177079616
methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
CID 171529837
(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide
CID 177079647
N-(4-bromo-1,3-thiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 171529916

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide (CID 168899979) is (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide is CN(C)CCN1CCC[C@@H](C(=O)Nc2nc3c(F)cc(F)cc3s2)C1.
What is the InChIKey of (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
The InChIKey is NOPAIELWJAFUCL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H22F2N4OS/c1-22(2)6-7-23-5-3-4-11(10-23)16(24)21-17-20-15-13(19)8-12(18)9-14(15)25-17/h8-9,11H,3-7,10H2,1-2H3,(H,20,21,24)/t11-/m1/s1.
What are the key properties of (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide?
(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 368.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 168899979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).