N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

C27H27N3O2S — CID 177379321

IUPACN-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C27H27N3O2S/c1-2-16-28-29-26(31)22-14-12-21(13-15-22)19-30(18-20-8-4-3-5-9-20)27(32)25-17-23-10-6-7-11-24(23)33-25/h3-15,17,28H,2,16,18-19H2,1H3,(H,29,31)
InChIKeyDLCLIYSJPSHWCC-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.39
Rot. Bonds9

About N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide

N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (PubChem CID 177379321) has the molecular formula C27H27N3O2S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
PubChem CID177379321
Molecular FormulaC27H27N3O2S
Molecular Weight457.60 g/mol
Exact Mass457.18
IUPAC NameN-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
SMILESCCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1
InChIInChI=1S/C27H27N3O2S/c1-2-16-28-29-26(31)22-14-12-21(13-15-22)19-30(18-20-8-4-3-5-9-20)27(32)25-17-23-10-6-7-11-24(23)33-25/h3-15,17,28H,2,16,18-19H2,1H3,(H,29,31)
InChIKeyDLCLIYSJPSHWCC-UHFFFAOYSA-N
XLogP5.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide (CID 177379321) is N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is CCCNNC(=O)c1ccc(CN(Cc2ccccc2)C(=O)c2cc3ccccc3s2)cc1.
What is the InChIKey of N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is DLCLIYSJPSHWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2S/c1-2-16-28-29-26(31)22-14-12-21(13-15-22)19-30(18-20-8-4-3-5-9-20)27(32)25-17-23-10-6-7-11-24(23)33-25/h3-15,17,28H,2,16,18-19H2,1H3,(H,29,31).
What are the key properties of N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide?
N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[[4-(propylaminocarbamoyl)phenyl]methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 177379321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).