2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile

C20H22ClN3OS — CID 129113881

IUPAC2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
SMILESCCC1CC2(C#N)CC(C2)N1C(=O)CC(C)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H22ClN3OS/c1-3-13-8-20(11-22)9-14(10-20)24(13)17(25)7-12(2)19-23-18-15(21)5-4-6-16(18)26-19/h4-6,12-14H,3,7-10H2,1-2H3
InChIKeyTZLKZJKFMSIJBN-UHFFFAOYSA-N
MW387.94 g/mol
LogP5.13
Rot. Bonds4

About 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile

2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile (PubChem CID 129113881) has the molecular formula C20H22ClN3OS and a molecular weight of 387.94 g/mol. Its IUPAC name is 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile.

Molecular Properties

Compound Name2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
PubChem CID129113881
Molecular FormulaC20H22ClN3OS
Molecular Weight387.94 g/mol
Exact Mass387.12
IUPAC Name2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
SMILESCCC1CC2(C#N)CC(C2)N1C(=O)CC(C)c1nc2c(Cl)cccc2s1
InChIInChI=1S/C20H22ClN3OS/c1-3-13-8-20(11-22)9-14(10-20)24(13)17(25)7-12(2)19-23-18-15(21)5-4-6-16(18)26-19/h4-6,12-14H,3,7-10H2,1-2H3
InChIKeyTZLKZJKFMSIJBN-UHFFFAOYSA-N
XLogP5.13
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.94
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(4-chloro-5-methoxy-1H-indol-3-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile
CID 129113755
2-[3-(4-chloro-1H-indol-3-yl)butanoyl]-2-azatricyclo[3.3.1.03,7]nonane-5-carbonitrile
CID 129115039
4-chloro-2-(dichloromethyl)-1,3-benzothiazole
CID 119088723
2-[3-(6-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbaldehyde
CID 123927021
4-chloro-3-[4-(5-methyl-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-oxobutan-2-yl]-1H-indole-2-carbonitrile
CID 123590559
2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-2-azatricyclo[3.3.1.13,7]decane-5-carbonitrile;3-(6-chloro-5-methoxy-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one;3-(4-cyclopropyl-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)propan-1-one;3-(4-fluoro-1H-indol-3-yl)-1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-thiophen-2-ylpropan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-4-methyl-3-(4-methylbenzotriazol-1-yl)pentan-1-one;1-(5-hydroxy-2-azatricyclo[3.3.1.13,7]decan-2-yl)-3-(4-propyl-1H-indol-3-yl)propan-1-one
CID 158024225
3-(1,3-benzothiazol-2-yl)-1-(1,2-diazatricyclo[3.3.1.13,7]decan-2-yl)butan-1-one
CID 129115006
2-(4-chloro-1,3-benzothiazol-2-yl)acetic acid
CID 71743774
3-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1-(3-ethyl-5-hydroxy-2-azabicyclo[3.1.1]heptan-2-yl)butan-1-one
CID 129115118
2-[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-N-propan-2-ylpropanamide
CID 155975220
2-(2-propan-2-yl-1,3-benzothiazol-4-yl)acetonitrile
CID 84784894
N-(4-chloro-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
CID 41345698

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
The IUPAC name of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile (CID 129113881) is 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile.
What is the SMILES notation for 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
The canonical SMILES for 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile is CCC1CC2(C#N)CC(C2)N1C(=O)CC(C)c1nc2c(Cl)cccc2s1.
What is the InChIKey of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
The InChIKey is TZLKZJKFMSIJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3OS/c1-3-13-8-20(11-22)9-14(10-20)24(13)17(25)7-12(2)19-23-18-15(21)5-4-6-16(18)26-19/h4-6,12-14H,3,7-10H2,1-2H3.
What are the key properties of 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile?
2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile has a molecular weight of 387.94 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chloro-1,3-benzothiazol-2-yl)butanoyl]-3-ethyl-2-azabicyclo[3.1.1]heptane-5-carbonitrile is sourced from PubChem (CID 129113881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).