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

C25H28N4O2S — CID 10253109

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1)c1ccccc1
InChIInChI=1S/C25H28N4O2S/c1-16(17-5-3-2-4-6-17)26-25(31)27-20-8-7-19-13-23(32-22(19)14-20)24(30)28-21-15-29-11-9-18(21)10-12-29/h2-8,13-14,16,18,21H,9-12,15H2,1H3,(H,28,30)(H2,26,27,31)/t16-,21+/m1/s1
InChIKeyKIOJRGZIQPOAGH-IERDGZPVSA-N
MW448.59 g/mol
LogP4.61
Rot. Bonds5

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

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide (PubChem CID 10253109) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide
PubChem CID10253109
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](NC(=O)Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1)c1ccccc1
InChIInChI=1S/C25H28N4O2S/c1-16(17-5-3-2-4-6-17)26-25(31)27-20-8-7-19-13-23(32-22(19)14-20)24(30)28-21-15-29-11-9-18(21)10-12-29/h2-8,13-14,16,18,21H,9-12,15H2,1H3,(H,28,30)(H2,26,27,31)/t16-,21+/m1/s1
InChIKeyKIOJRGZIQPOAGH-IERDGZPVSA-N
XLogP4.61
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide (CID 10253109) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide is C[C@@H](NC(=O)Nc1ccc2cc(C(=O)N[C@H]3CN4CCC3CC4)sc2c1)c1ccccc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is KIOJRGZIQPOAGH-IERDGZPVSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-16(17-5-3-2-4-6-17)26-25(31)27-20-8-7-19-13-23(32-22(19)14-20)24(30)28-21-15-29-11-9-18(21)10-12-29/h2-8,13-14,16,18,21H,9-12,15H2,1H3,(H,28,30)(H2,26,27,31)/t16-,21+/m1/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.61, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[[(1R)-1-phenylethyl]carbamoylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10253109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).