N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide

C23H25N3OS — CID 16639287

IUPACN-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1CC2CC1CN2Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C23H25N3OS/c27-23(22-12-18-8-4-5-9-21(18)28-22)24-10-11-25-15-20-13-19(25)16-26(20)14-17-6-2-1-3-7-17/h1-9,12,19-20H,10-11,13-16H2,(H,24,27)
InChIKeyYWOQHPCAWOFHDO-UHFFFAOYSA-N
MW391.54 g/mol
LogP3.59
Rot. Bonds6

About N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide

N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 16639287) has the molecular formula C23H25N3OS and a molecular weight of 391.54 g/mol. Its IUPAC name is N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID16639287
Molecular FormulaC23H25N3OS
Molecular Weight391.54 g/mol
Exact Mass391.17
IUPAC NameN-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCN1CC2CC1CN2Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C23H25N3OS/c27-23(22-12-18-8-4-5-9-21(18)28-22)24-10-11-25-15-20-13-19(25)16-26(20)14-17-6-2-1-3-7-17/h1-9,12,19-20H,10-11,13-16H2,(H,24,27)
InChIKeyYWOQHPCAWOFHDO-UHFFFAOYSA-N
XLogP3.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 16639287) is N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide is O=C(NCCN1CC2CC1CN2Cc1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is YWOQHPCAWOFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3OS/c27-23(22-12-18-8-4-5-9-21(18)28-22)24-10-11-25-15-20-13-19(25)16-26(20)14-17-6-2-1-3-7-17/h1-9,12,19-20H,10-11,13-16H2,(H,24,27).
What are the key properties of N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 391.54 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16639287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).