N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide

C18H19N3OS — CID 2970793

IUPACN-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14-12-16(23-17(14)15-6-3-2-4-7-15)18(22)20-8-5-10-21-11-9-19-13-21/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,20,22)
InChIKeyXMJAYOZOYVQYFU-UHFFFAOYSA-N
MW325.44 g/mol
LogP3.74
Rot. Bonds6

About N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide

N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide (PubChem CID 2970793) has the molecular formula C18H19N3OS and a molecular weight of 325.44 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide
PubChem CID2970793
Molecular FormulaC18H19N3OS
Molecular Weight325.44 g/mol
Exact Mass325.12
IUPAC NameN-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide
SMILESCc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1
InChIInChI=1S/C18H19N3OS/c1-14-12-16(23-17(14)15-6-3-2-4-7-15)18(22)20-8-5-10-21-11-9-19-13-21/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,20,22)
InChIKeyXMJAYOZOYVQYFU-UHFFFAOYSA-N
XLogP3.74
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.44
LogP ≤ 53.74
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-methyl-5-phenylthiophene-2-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide (CID 2970793) is N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide is Cc1cc(C(=O)NCCCn2ccnc2)sc1-c1ccccc1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide?
The InChIKey is XMJAYOZOYVQYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS/c1-14-12-16(23-17(14)15-6-3-2-4-7-15)18(22)20-8-5-10-21-11-9-19-13-21/h2-4,6-7,9,11-13H,5,8,10H2,1H3,(H,20,22).
What are the key properties of N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide?
N-(3-imidazol-1-ylpropyl)-4-methyl-5-phenylthiophene-2-carboxamide has a molecular weight of 325.44 g/mol, XLogP of 3.74, 6 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-methyl-5-phenylthiophene-2-carboxamide is sourced from PubChem (CID 2970793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).