N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide

C24H23N5O2S — CID 77215047

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESN#Cc1cccc(NC(=O)Nc2ccc3cc(C(=O)NC4CN5CCC4CC5)sc3c2)c1
InChIInChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-5-4-17-11-22(32-21(17)12-19)23(30)28-20-14-29-8-6-16(20)7-9-29/h1-5,10-12,16,20H,6-9,14H2,(H,28,30)(H2,26,27,31)
InChIKeyQNQOVTZANISRRO-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.24
Rot. Bonds4

About N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide (PubChem CID 77215047) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
PubChem CID77215047
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESN#Cc1cccc(NC(=O)Nc2ccc3cc(C(=O)NC4CN5CCC4CC5)sc3c2)c1
InChIInChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-5-4-17-11-22(32-21(17)12-19)23(30)28-20-14-29-8-6-16(20)7-9-29/h1-5,10-12,16,20H,6-9,14H2,(H,28,30)(H2,26,27,31)
InChIKeyQNQOVTZANISRRO-UHFFFAOYSA-N
XLogP4.24
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide
CID 10253109
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-(3-cyanophenyl)thiophene-2-carboxamide
CID 70138519
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-(4-formylphenyl)-1-benzothiophene-2-carboxamide;hydrochloride
CID 86606708
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methyl-1-benzothiophene-2-carboxamide
CID 77498341
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-fluoro-1-benzothiophene-2-carboxamide;hydrochloride
CID 10125921
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-cyano-4-phenylthiophene-2-carboxamide
CID 18180881
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-cyanothiophene-2-carboxamide
CID 18181357
1-[3-[2-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]acetyl]-1,2-benzothiazol-6-yl]-3-(3-cyanophenyl)urea
CID 58578025
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-cyanobenzamide
CID 24707260
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclohexanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide
CID 58675229
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(cyclopentanecarbonylamino)phenyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 67314904

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide (CID 77215047) is N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide is N#Cc1cccc(NC(=O)Nc2ccc3cc(C(=O)NC4CN5CCC4CC5)sc3c2)c1.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is QNQOVTZANISRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c25-13-15-2-1-3-18(10-15)26-24(31)27-19-5-4-17-11-22(32-21(17)12-19)23(30)28-20-14-29-8-6-16(20)7-9-29/h1-5,10-12,16,20H,6-9,14H2,(H,28,30)(H2,26,27,31).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 445.55 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-6-[(3-cyanophenyl)carbamoylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 77215047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).