4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

C23H26FN5O2S — CID 143088868

IUPAC4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CC1CCCN1C(=O)CNC12CCC(C(=O)Nc3nc4ccc(F)cc4s3)(CC1)CC2
InChIInChI=1S/C23H26FN5O2S/c24-15-3-4-17-18(12-15)32-21(27-17)28-20(31)22-5-8-23(9-6-22,10-7-22)26-14-19(30)29-11-1-2-16(29)13-25/h3-4,12,16,26H,1-2,5-11,14H2,(H,27,28,31)
InChIKeyKDIQMRJSJCTAFD-UHFFFAOYSA-N
MW455.56 g/mol
LogP3.57
Rot. Bonds5

About 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 143088868) has the molecular formula C23H26FN5O2S and a molecular weight of 455.56 g/mol. Its IUPAC name is 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID143088868
Molecular FormulaC23H26FN5O2S
Molecular Weight455.56 g/mol
Exact Mass455.18
IUPAC Name4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESN#CC1CCCN1C(=O)CNC12CCC(C(=O)Nc3nc4ccc(F)cc4s3)(CC1)CC2
InChIInChI=1S/C23H26FN5O2S/c24-15-3-4-17-18(12-15)32-21(27-17)28-20(31)22-5-8-23(9-6-22,10-7-22)26-14-19(30)29-11-1-2-16(29)13-25/h3-4,12,16,26H,1-2,5-11,14H2,(H,27,28,31)
InChIKeyKDIQMRJSJCTAFD-UHFFFAOYSA-N
XLogP3.57
TPSA98.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 143088868) is 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is N#CC1CCCN1C(=O)CNC12CCC(C(=O)Nc3nc4ccc(F)cc4s3)(CC1)CC2.
What is the InChIKey of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is KDIQMRJSJCTAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O2S/c24-15-3-4-17-18(12-15)32-21(27-17)28-20(31)22-5-8-23(9-6-22,10-7-22)26-14-19(30)29-11-1-2-16(29)13-25/h3-4,12,16,26H,1-2,5-11,14H2,(H,27,28,31).
What are the key properties of 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 455.56 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(6-fluoro-1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 143088868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).