2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

C18H24N4OS — CID 11772312

IUPAC2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1
InChIInChI=1S/C18H24N4OS/c1-17(2)8-11(9-18(3,4)22-17)10-24-16-20-13-7-5-6-12(15(19)23)14(13)21-16/h5-8,22H,9-10H2,1-4H3,(H2,19,23)(H,20,21)
InChIKeyNDYRRDODJUJDMX-UHFFFAOYSA-N
MW344.48 g/mol
LogP3.23
Rot. Bonds4

About 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide

2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (PubChem CID 11772312) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
PubChem CID11772312
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide
SMILESCC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1
InChIInChI=1S/C18H24N4OS/c1-17(2)8-11(9-18(3,4)22-17)10-24-16-20-13-7-5-6-12(15(19)23)14(13)21-16/h5-8,22H,9-10H2,1-4H3,(H2,19,23)(H,20,21)
InChIKeyNDYRRDODJUJDMX-UHFFFAOYSA-N
XLogP3.23
TPSA83.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.23
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-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The IUPAC name of 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide (CID 11772312) is 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide.
What is the SMILES notation for 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The canonical SMILES for 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is CC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1.
What is the InChIKey of 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
The InChIKey is NDYRRDODJUJDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-17(2)8-11(9-18(3,4)22-17)10-24-16-20-13-7-5-6-12(15(19)23)14(13)21-16/h5-8,22H,9-10H2,1-4H3,(H2,19,23)(H,20,21).
What are the key properties of 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide?
2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide has a molecular weight of 344.48 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)methylsulfanyl]-1H-benzimidazole-4-carboxamide is sourced from PubChem (CID 11772312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).