2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide

C20H24F2N4OS — CID 164875070

IUPAC2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2nc(N3C4CCC3CNC4)sc2c1
InChIInChI=1S/C20H24F2N4OS/c21-20(22)7-5-13(6-8-20)24-18(27)12-1-4-16-17(9-12)28-19(25-16)26-14-2-3-15(26)11-23-10-14/h1,4,9,13-15,23H,2-3,5-8,10-11H2,(H,24,27)
InChIKeyGZXPTYWCLGSCRM-UHFFFAOYSA-N
MW406.50 g/mol
LogP3.54
Rot. Bonds3

About 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide

2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide (PubChem CID 164875070) has the molecular formula C20H24F2N4OS and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide
PubChem CID164875070
Molecular FormulaC20H24F2N4OS
Molecular Weight406.50 g/mol
Exact Mass406.16
IUPAC Name2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide
SMILESO=C(NC1CCC(F)(F)CC1)c1ccc2nc(N3C4CCC3CNC4)sc2c1
InChIInChI=1S/C20H24F2N4OS/c21-20(22)7-5-13(6-8-20)24-18(27)12-1-4-16-17(9-12)28-19(25-16)26-14-2-3-15(26)11-23-10-14/h1,4,9,13-15,23H,2-3,5-8,10-11H2,(H,24,27)
InChIKeyGZXPTYWCLGSCRM-UHFFFAOYSA-N
XLogP3.54
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-benzothiazole-5-carboxamide
CID 164874882
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(2-propan-2-yloxyethyl)-1,3-benzothiazole-6-carboxamide
CID 164875171
N-cyclopentyl-2-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)-1,3-benzothiazole-5-carboxamide
CID 164874914
N-(4,4-difluorocyclohexyl)-2-octan-3-yl-1,3-benzothiazole-6-carboxamide
CID 175935237
N-(3,3-difluorocyclobutyl)-2-piperidin-4-yl-1,3-benzothiazole-6-carboxamide
CID 164875123
N-(3,3-difluorocyclobutyl)-2-(1-methylpiperidin-4-yl)-1,3-benzothiazole-6-carboxamide
CID 164874866
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 59797488
N-cyclopentyl-2-(3-hydroxypiperidin-4-yl)-1,3-benzothiazole-6-carboxamide;hydrochloride
CID 164875212
1-(2-bromo-1,3-benzothiazol-6-yl)ethanone;4,4-difluoropiperidine;2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylic acid;1-[2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazol-6-yl]ethanone;methane
CID 157360583
N-cyclopropyl-2-(1,3,5-trimethylpyrazol-4-yl)-1,3-benzothiazole-6-carboxamide
CID 117085987
ethyl 2-(4,4-difluoropiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 59625687
(2-fluorophenyl) 2-(4-benzamidopiperidin-1-yl)-1,3-benzothiazole-6-carboxylate
CID 153407327

Frequently Asked Questions

What is the IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide (CID 164875070) is 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide is O=C(NC1CCC(F)(F)CC1)c1ccc2nc(N3C4CCC3CNC4)sc2c1.
What is the InChIKey of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide?
The InChIKey is GZXPTYWCLGSCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N4OS/c21-20(22)7-5-13(6-8-20)24-18(27)12-1-4-16-17(9-12)28-19(25-16)26-14-2-3-15(26)11-23-10-14/h1,4,9,13-15,23H,2-3,5-8,10-11H2,(H,24,27).
What are the key properties of 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide?
2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide has a molecular weight of 406.50 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,8-diazabicyclo[3.2.1]octan-8-yl)-N-(4,4-difluorocyclohexyl)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 164875070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).