N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide

C24H26N4O3S — CID 10072466

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1
InChIInChI=1S/C24H26N4O3S/c1-31-19-6-4-17(5-7-19)25-24(30)26-18-3-2-16-12-22(32-21(16)13-18)23(29)27-20-14-28-10-8-15(20)9-11-28/h2-7,12-13,15,20H,8-11,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1
InChIKeyVAEDYBLXCIOINJ-FQEVSTJZSA-N
MW450.56 g/mol
LogP4.38
Rot. Bonds5

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide (PubChem CID 10072466) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
PubChem CID10072466
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1
InChIInChI=1S/C24H26N4O3S/c1-31-19-6-4-17(5-7-19)25-24(30)26-18-3-2-16-12-22(32-21(16)13-18)23(29)27-20-14-28-10-8-15(20)9-11-28/h2-7,12-13,15,20H,8-11,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1
InChIKeyVAEDYBLXCIOINJ-FQEVSTJZSA-N
XLogP4.38
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide (CID 10072466) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide is COc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)cc1.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
The InChIKey is VAEDYBLXCIOINJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-31-19-6-4-17(5-7-19)25-24(30)26-18-3-2-16-12-22(32-21(16)13-18)23(29)27-20-14-28-10-8-15(20)9-11-28/h2-7,12-13,15,20H,8-11,14H2,1H3,(H,27,29)(H2,25,26,30)/t20-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide has a molecular weight of 450.56 g/mol, XLogP of 4.38, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-[(4-methoxyphenyl)carbamoylamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10072466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).