2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

C17H22N4OS — CID 11221219

IUPAC2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1
InChIInChI=1S/C17H22N4OS/c1-16(2)8-10(17(3,4)21-16)9-23-15-19-12-7-5-6-11(14(18)22)13(12)20-15/h5-8,21H,9H2,1-4H3,(H2,18,22)(H,19,20)
InChIKeyFJNUOZMJYDKTSX-UHFFFAOYSA-N
MW330.46 g/mol
LogP2.84
Rot. Bonds4

About 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (PubChem CID 11221219) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
PubChem CID11221219
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1
InChIInChI=1S/C17H22N4OS/c1-16(2)8-10(17(3,4)21-16)9-23-15-19-12-7-5-6-11(14(18)22)13(12)20-15/h5-8,21H,9H2,1-4H3,(H2,18,22)(H,19,20)
InChIKeyFJNUOZMJYDKTSX-UHFFFAOYSA-N
XLogP2.84
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (CID 11221219) is 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is CC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1.
What is the InChIKey of 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is FJNUOZMJYDKTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-16(2)8-10(17(3,4)21-16)9-23-15-19-12-7-5-6-11(14(18)22)13(12)20-15/h5-8,21H,9H2,1-4H3,(H2,18,22)(H,19,20).
What are the key properties of 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,5,5-tetramethyl-1H-pyrrol-3-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11221219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).