2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile

C31H36N6O3S — CID 155322611

IUPAC2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(C)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36N6O3S/c1-22-19-23(2)27(34-25-10-13-35(14-11-25)28-8-5-4-7-24(28)21-32)20-26(22)31(38)37-17-15-36(16-18-37)30-29(41(3,39)40)9-6-12-33-30/h4-9,12,19-20,25,34H,10-11,13-18H2,1-3H3
InChIKeyJZYYPCQOHHOAJX-UHFFFAOYSA-N
MW572.74 g/mol
LogP4.02
Rot. Bonds6

About 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile

2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile (PubChem CID 155322611) has the molecular formula C31H36N6O3S and a molecular weight of 572.74 g/mol. Its IUPAC name is 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile
PubChem CID155322611
Molecular FormulaC31H36N6O3S
Molecular Weight572.74 g/mol
Exact Mass572.26
IUPAC Name2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile
SMILESCc1cc(C)c(C(=O)N2CCN(c3ncccc3S(C)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1
InChIInChI=1S/C31H36N6O3S/c1-22-19-23(2)27(34-25-10-13-35(14-11-25)28-8-5-4-7-24(28)21-32)20-26(22)31(38)37-17-15-36(16-18-37)30-29(41(3,39)40)9-6-12-33-30/h4-9,12,19-20,25,34H,10-11,13-18H2,1-3H3
InChIKeyJZYYPCQOHHOAJX-UHFFFAOYSA-N
XLogP4.02
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.74
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile (CID 155322611) is 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile is Cc1cc(C)c(C(=O)N2CCN(c3ncccc3S(C)(=O)=O)CC2)cc1NC1CCN(c2ccccc2C#N)CC1.
What is the InChIKey of 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
The InChIKey is JZYYPCQOHHOAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O3S/c1-22-19-23(2)27(34-25-10-13-35(14-11-25)28-8-5-4-7-24(28)21-32)20-26(22)31(38)37-17-15-36(16-18-37)30-29(41(3,39)40)9-6-12-33-30/h4-9,12,19-20,25,34H,10-11,13-18H2,1-3H3.
What are the key properties of 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile?
2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile has a molecular weight of 572.74 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-dimethyl-5-[4-(3-methylsulfonyl-2-pyridinyl)piperazine-1-carbonyl]anilino]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 155322611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).