N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide

C18H21N3OS — CID 3237449

IUPACN-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCCCCCn1c(CNC(=O)c2cccs2)nc2ccccc21
InChIInChI=1S/C18H21N3OS/c1-2-3-6-11-21-15-9-5-4-8-14(15)20-17(21)13-19-18(22)16-10-7-12-23-16/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,19,22)
InChIKeyINDZGUAZTHBZQE-UHFFFAOYSA-N
MW327.45 g/mol
LogP4.22
Rot. Bonds7

About N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide

N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide (PubChem CID 3237449) has the molecular formula C18H21N3OS and a molecular weight of 327.45 g/mol. Its IUPAC name is N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide
PubChem CID3237449
Molecular FormulaC18H21N3OS
Molecular Weight327.45 g/mol
Exact Mass327.14
IUPAC NameN-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide
SMILESCCCCCn1c(CNC(=O)c2cccs2)nc2ccccc21
InChIInChI=1S/C18H21N3OS/c1-2-3-6-11-21-15-9-5-4-8-14(15)20-17(21)13-19-18(22)16-10-7-12-23-16/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,19,22)
InChIKeyINDZGUAZTHBZQE-UHFFFAOYSA-N
XLogP4.22
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 54.22
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-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide?
The IUPAC name of N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide (CID 3237449) is N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide is CCCCCn1c(CNC(=O)c2cccs2)nc2ccccc21.
What is the InChIKey of N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide?
The InChIKey is INDZGUAZTHBZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3OS/c1-2-3-6-11-21-15-9-5-4-8-14(15)20-17(21)13-19-18(22)16-10-7-12-23-16/h4-5,7-10,12H,2-3,6,11,13H2,1H3,(H,19,22).
What are the key properties of N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide?
N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide has a molecular weight of 327.45 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-pentylbenzimidazol-2-yl)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 3237449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).