4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile

C19H24N4O2S — CID 143430029

IUPAC4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
SMILESCc1cc2[nH]c(=O)n(C3CCN(C4(C#N)CCOCC4)CC3)c2cc1S
InChIInChI=1S/C19H24N4O2S/c1-13-10-15-16(11-17(13)26)23(18(24)21-15)14-2-6-22(7-3-14)19(12-20)4-8-25-9-5-19/h10-11,14,26H,2-9H2,1H3,(H,21,24)
InChIKeyCAJJSSQIPDUBEI-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.64
Rot. Bonds2

About 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile

4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile (PubChem CID 143430029) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
PubChem CID143430029
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
SMILESCc1cc2[nH]c(=O)n(C3CCN(C4(C#N)CCOCC4)CC3)c2cc1S
InChIInChI=1S/C19H24N4O2S/c1-13-10-15-16(11-17(13)26)23(18(24)21-15)14-2-6-22(7-3-14)19(12-20)4-8-25-9-5-19/h10-11,14,26H,2-9H2,1H3,(H,21,24)
InChIKeyCAJJSSQIPDUBEI-UHFFFAOYSA-N
XLogP2.64
TPSA74.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The IUPAC name of 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile (CID 143430029) is 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The canonical SMILES for 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile is Cc1cc2[nH]c(=O)n(C3CCN(C4(C#N)CCOCC4)CC3)c2cc1S.
What is the InChIKey of 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
The InChIKey is CAJJSSQIPDUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-13-10-15-16(11-17(13)26)23(18(24)21-15)14-2-6-22(7-3-14)19(12-20)4-8-25-9-5-19/h10-11,14,26H,2-9H2,1H3,(H,21,24).
What are the key properties of 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile?
4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile has a molecular weight of 372.49 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-methyl-2-oxo-6-sulfanyl-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile is sourced from PubChem (CID 143430029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).