6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile

C18H18N6O3S — CID 146125555

IUPAC6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)n1
InChIInChI=1S/C18H18N6O3S/c1-12-2-3-13(11-19)17(20-12)23-6-8-24(9-7-23)28(26,27)14-4-5-15-16(10-14)22-18(25)21-15/h2-5,10H,6-9H2,1H3,(H2,21,22,25)
InChIKeyAQXVEZYPNZCIDS-UHFFFAOYSA-N
MW398.45 g/mol
LogP0.94
Rot. Bonds3

About 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile

6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 146125555) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID146125555
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1ccc(C#N)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)n1
InChIInChI=1S/C18H18N6O3S/c1-12-2-3-13(11-19)17(20-12)23-6-8-24(9-7-23)28(26,27)14-4-5-15-16(10-14)22-18(25)21-15/h2-5,10H,6-9H2,1H3,(H2,21,22,25)
InChIKeyAQXVEZYPNZCIDS-UHFFFAOYSA-N
XLogP0.94
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 146125555) is 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1ccc(C#N)c(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)n1.
What is the InChIKey of 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is AQXVEZYPNZCIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-12-2-3-13(11-19)17(20-12)23-6-8-24(9-7-23)28(26,27)14-4-5-15-16(10-14)22-18(25)21-15/h2-5,10H,6-9H2,1H3,(H2,21,22,25).
What are the key properties of 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 398.45 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 146125555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).