N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide

C24H27N3OS — CID 16639286

IUPACN-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CC2CC1CN2Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C24H27N3OS/c28-24(23-13-19-9-4-5-10-22(19)29-23)25-11-6-12-26-16-21-14-20(26)17-27(21)15-18-7-2-1-3-8-18/h1-5,7-10,13,20-21H,6,11-12,14-17H2,(H,25,28)
InChIKeyZFHVWYFJOJZDHB-UHFFFAOYSA-N
MW405.57 g/mol
LogP3.98
Rot. Bonds7

About N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide

N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide (PubChem CID 16639286) has the molecular formula C24H27N3OS and a molecular weight of 405.57 g/mol. Its IUPAC name is N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide
PubChem CID16639286
Molecular FormulaC24H27N3OS
Molecular Weight405.57 g/mol
Exact Mass405.19
IUPAC NameN-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCCCN1CC2CC1CN2Cc1ccccc1)c1cc2ccccc2s1
InChIInChI=1S/C24H27N3OS/c28-24(23-13-19-9-4-5-10-22(19)29-23)25-11-6-12-26-16-21-14-20(26)17-27(21)15-18-7-2-1-3-8-18/h1-5,7-10,13,20-21H,6,11-12,14-17H2,(H,25,28)
InChIKeyZFHVWYFJOJZDHB-UHFFFAOYSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 16639287
N-[3-(4-methylpiperazin-1-yl)propyl]-1-benzothiophene-2-carboxamide
CID 51073450
N-(6-chlorohexyl)-1-benzothiophene-2-carboxamide
CID 107846874
5-(1-benzothiophene-2-carbonylamino)pentanoic acid
CID 62033392
N-[3-(methylamino)propyl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 119430331
N-[(3-chlorocyclopentyl)methyl]-1-benzothiophene-2-carboxamide
CID 106126739
N-[[3-(chloromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 114302345
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(3-azidopropyl)-1-benzothiophene-2-carboxamide
CID 61406843
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 41311876
2-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)acetic acid
CID 130543589
N-(3-amino-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62668366

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide (CID 16639286) is N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide is O=C(NCCCN1CC2CC1CN2Cc1ccccc1)c1cc2ccccc2s1.
What is the InChIKey of N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ZFHVWYFJOJZDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3OS/c28-24(23-13-19-9-4-5-10-22(19)29-23)25-11-6-12-26-16-21-14-20(26)17-27(21)15-18-7-2-1-3-8-18/h1-5,7-10,13,20-21H,6,11-12,14-17H2,(H,25,28).
What are the key properties of N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide?
N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide has a molecular weight of 405.57 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 16639286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).