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

C19H26F2N4OS — CID 171529930

IUPACN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
SMILESCN(C)CCN1CCCCCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C19H26F2N4OS/c1-24(2)8-9-25-7-5-3-4-6-13(12-25)18(26)23-19-22-17-15(21)10-14(20)11-16(17)27-19/h10-11,13H,3-9,12H2,1-2H3,(H,22,23,26)
InChIKeyXXHRFILBWONMRE-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.57
Rot. Bonds5

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

N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide (PubChem CID 171529930) has the molecular formula C19H26F2N4OS and a molecular weight of 396.51 g/mol. Its IUPAC name is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
PubChem CID171529930
Molecular FormulaC19H26F2N4OS
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC NameN-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide
SMILESCN(C)CCN1CCCCCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1
InChIInChI=1S/C19H26F2N4OS/c1-24(2)8-9-25-7-5-3-4-6-13(12-25)18(26)23-19-22-17-15(21)10-14(20)11-16(17)27-19/h10-11,13H,3-9,12H2,1-2H3,(H,22,23,26)
InChIKeyXXHRFILBWONMRE-UHFFFAOYSA-N
XLogP3.57
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]piperidine-3-carboxamide
CID 168899979
1-[2-(dimethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 177079750
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)-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
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
(2S)-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-2-[2-(dimethylamino)ethylamino]cyclohexane-1-carboxamide
CID 177079647
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-(2-phenylacetyl)pyrrolidine-3-carboxamide
CID 166871319
methyl 2-[3-[3-[(4,6-difluoro-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]pyrrolidin-1-yl]acetate
CID 171529837

Frequently Asked Questions

What is the IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide?
The IUPAC name of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide (CID 171529930) is N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide.
What is the SMILES notation for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide?
The canonical SMILES for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide is CN(C)CCN1CCCCCC(C(=O)Nc2nc3c(F)cc(F)cc3s2)C1.
What is the InChIKey of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide?
The InChIKey is XXHRFILBWONMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4OS/c1-24(2)8-9-25-7-5-3-4-6-13(12-25)18(26)23-19-22-17-15(21)10-14(20)11-16(17)27-19/h10-11,13H,3-9,12H2,1-2H3,(H,22,23,26).
What are the key properties of N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide?
N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide has a molecular weight of 396.51 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-[2-(dimethylamino)ethyl]azocane-3-carboxamide is sourced from PubChem (CID 171529930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).