N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C15H19N3OS — CID 27109363

IUPACN-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1csc2c1CCCC2
InChIInChI=1S/C15H19N3OS/c19-15(17-6-3-8-18-9-7-16-11-18)13-10-20-14-5-2-1-4-12(13)14/h7,9-11H,1-6,8H2,(H,17,19)
InChIKeyPJJPHIYSMPODQL-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.64
Rot. Bonds5

About N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 27109363) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID27109363
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCCn1ccnc1)c1csc2c1CCCC2
InChIInChI=1S/C15H19N3OS/c19-15(17-6-3-8-18-9-7-16-11-18)13-10-20-14-5-2-1-4-12(13)14/h7,9-11H,1-6,8H2,(H,17,19)
InChIKeyPJJPHIYSMPODQL-UHFFFAOYSA-N
XLogP2.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.64
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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Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 27109363) is N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCCCn1ccnc1)c1csc2c1CCCC2.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PJJPHIYSMPODQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c19-15(17-6-3-8-18-9-7-16-11-18)13-10-20-14-5-2-1-4-12(13)14/h7,9-11H,1-6,8H2,(H,17,19).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 27109363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).