N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C21H22N2OS — CID 41311876

IUPACN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)c1cc2ccccc2s1
InChIInChI=1S/C21H22N2OS/c24-21(20-13-18-5-1-2-6-19(18)25-20)22-14-16-7-9-17(10-8-16)15-23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12,14-15H2,(H,22,24)
InChIKeyARDDOSJXVRBFEC-UHFFFAOYSA-N
MW350.49 g/mol
LogP4.43
Rot. Bonds5

About N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 41311876) has the molecular formula C21H22N2OS and a molecular weight of 350.49 g/mol. Its IUPAC name is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID41311876
Molecular FormulaC21H22N2OS
Molecular Weight350.49 g/mol
Exact Mass350.15
IUPAC NameN-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCCC2)cc1)c1cc2ccccc2s1
InChIInChI=1S/C21H22N2OS/c24-21(20-13-18-5-1-2-6-19(18)25-20)22-14-16-7-9-17(10-8-16)15-23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12,14-15H2,(H,22,24)
InChIKeyARDDOSJXVRBFEC-UHFFFAOYSA-N
XLogP4.43
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 41311876) is N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is O=C(NCc1ccc(CN2CCCC2)cc1)c1cc2ccccc2s1.
What is the InChIKey of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is ARDDOSJXVRBFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2OS/c24-21(20-13-18-5-1-2-6-19(18)25-20)22-14-16-7-9-17(10-8-16)15-23-11-3-4-12-23/h1-2,5-10,13H,3-4,11-12,14-15H2,(H,22,24).
What are the key properties of N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 350.49 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 41311876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).