3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile

C24H20ClN7OS — CID 89487904

IUPAC3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1
InChIInChI=1S/C24H20ClN7OS/c25-18-2-3-20-22(9-18)34-24(29-20)31-13-16-7-17(14-31)12-30(11-16)23(33)19-8-15(10-26)1-4-21(19)32-27-5-6-28-32/h1-6,8-9,16-17H,7,11-14H2
InChIKeyZAYAAOLUQZZOSW-UHFFFAOYSA-N
MW489.99 g/mol
LogP4.00
Rot. Bonds3

About 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile

3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile (PubChem CID 89487904) has the molecular formula C24H20ClN7OS and a molecular weight of 489.99 g/mol. Its IUPAC name is 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile.

Molecular Properties

Compound Name3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile
PubChem CID89487904
Molecular FormulaC24H20ClN7OS
Molecular Weight489.99 g/mol
Exact Mass489.11
IUPAC Name3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile
SMILESN#Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1
InChIInChI=1S/C24H20ClN7OS/c25-18-2-3-20-22(9-18)34-24(29-20)31-13-16-7-17(14-31)12-30(11-16)23(33)19-8-15(10-26)1-4-21(19)32-27-5-6-28-32/h1-6,8-9,16-17H,7,11-14H2
InChIKeyZAYAAOLUQZZOSW-UHFFFAOYSA-N
XLogP4.00
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 71554001
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 89487903
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 89487902
[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-(2,5-dimethoxyphenyl)methanone
CID 89487679
[7-(1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[4,5-dimethoxy-2-(triazol-2-yl)phenyl]methanone
CID 89487829
[7-(5-chloro-1,3-benzoxazol-2-yl)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 89487805
[5-chloro-2-(triazol-2-yl)phenyl]-[(7S)-7-methyl-1,2,5-oxadiazepan-5-yl]methanone
CID 134279236
(2,4-dichlorophenyl)-[4-(6-fluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539124
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2-(4-chlorophenyl)acetate
CID 90606614
[1-(6-fluoro-1,3-benzothiazol-2-yl)azetidin-3-yl] 2,4-dichlorobenzoate
CID 90606575
(1S,5R)-7-(6-chloro-1,3-benzothiazol-2-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155915384
[(1R,6S)-8-(6-chloro-1,3-benzothiazol-2-yl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-(5-methyl-2-pyrazol-1-ylphenyl)methanone
CID 57405646

Frequently Asked Questions

What is the IUPAC name of 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile?
The IUPAC name of 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile (CID 89487904) is 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile.
What is the SMILES notation for 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile?
The canonical SMILES for 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile is N#Cc1ccc(-n2nccn2)c(C(=O)N2CC3CC(C2)CN(c2nc4ccc(Cl)cc4s2)C3)c1.
What is the InChIKey of 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile?
The InChIKey is ZAYAAOLUQZZOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7OS/c25-18-2-3-20-22(9-18)34-24(29-20)31-13-16-7-17(14-31)12-30(11-16)23(33)19-8-15(10-26)1-4-21(19)32-27-5-6-28-32/h1-6,8-9,16-17H,7,11-14H2.
What are the key properties of 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile?
3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile has a molecular weight of 489.99 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(6-chloro-1,3-benzothiazol-2-yl)-3,7-diazabicyclo[3.3.1]nonane-3-carbonyl]-4-(triazol-2-yl)benzonitrile is sourced from PubChem (CID 89487904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).