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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Related Compounds

4-[4-(6-bromo-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]oxane-4-carbonitrile
CID 143429972
4-[4-[6-chloro-2-oxo-5-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-4-carbonitrile
CID 59850159
3-[1-(4-aminooxan-4-yl)piperidin-4-yl]-5-methyl-6-(trifluoromethyl)-1H-benzimidazol-2-one
CID 70316488
1-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]cycloheptane-1-carbonitrile
CID 11439171
3-[1-(4-ethyloxan-4-yl)piperidin-4-yl]-5-methyl-1H-benzimidazol-2-one;hydrochloride
CID 69122480
3-[4-[2-oxo-6-(trifluoromethoxy)-3H-benzimidazol-1-yl]piperidin-1-yl]oxane-3-carbonitrile
CID 91226179
1-(1-methylpiperidin-4-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazole-5-carbonitrile
CID 168926229
6-chloro-5-methyl-3-[1-(1-methyl-4-propoxycyclohexyl)piperidin-4-yl]-1H-benzimidazol-2-one;hydrochloride
CID 66740411
5-methyl-3-[1-(oxan-4-yl)pyrrolidin-3-yl]-1H-benzimidazol-2-one;hydrochloride
CID 69173233
5-chloro-3-[1-(oxan-4-yl)piperidin-4-yl]-6-(trifluoromethyl)-1H-benzimidazol-2-one;6-methoxy-5-methyl-3-[1-(oxan-4-yl)piperidin-4-yl]-1H-benzimidazol-2-one;dihydrochloride
CID 173141309
6-fluoro-5-methyl-3-piperidin-4-yl-1H-benzimidazol-2-one
CID 59850210
3-cyclopropyl-5,6-difluoro-1H-benzimidazol-2-one
CID 66693552

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).