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

C19H20N6O3S — CID 133396526

IUPAC2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C#N)c(C)n1
InChIInChI=1S/C19H20N6O3S/c1-12-9-18(15(11-20)13(2)21-12)24-5-7-25(8-6-24)29(27,28)14-3-4-16-17(10-14)23-19(26)22-16/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,26)
InChIKeyUQVJFIZPBVWZSM-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.25
Rot. Bonds3

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

2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 133396526) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID133396526
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC Name2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C#N)c(C)n1
InChIInChI=1S/C19H20N6O3S/c1-12-9-18(15(11-20)13(2)21-12)24-5-7-25(8-6-24)29(27,28)14-3-4-16-17(10-14)23-19(26)22-16/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,26)
InChIKeyUQVJFIZPBVWZSM-UHFFFAOYSA-N
XLogP1.25
TPSA125.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 133396526) is 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile is Cc1cc(N2CCN(S(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)CC2)c(C#N)c(C)n1.
What is the InChIKey of 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is UQVJFIZPBVWZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-12-9-18(15(11-20)13(2)21-12)24-5-7-25(8-6-24)29(27,28)14-3-4-16-17(10-14)23-19(26)22-16/h3-4,9-10H,5-8H2,1-2H3,(H2,22,23,26).
What are the key properties of 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile?
2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 412.48 g/mol, XLogP of 1.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 133396526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).