propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

C25H30N4O5S — CID 69226457

IUPACpropan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCc1ccc(CS(=O)(=O)NC(=O)C2CCN(c3nc(C)c(C(=O)OC(C)C)cc3C#N)CC2)cc1
InChIInChI=1S/C25H30N4O5S/c1-16(2)34-25(31)22-13-21(14-26)23(27-18(22)4)29-11-9-20(10-12-29)24(30)28-35(32,33)15-19-7-5-17(3)6-8-19/h5-8,13,16,20H,9-12,15H2,1-4H3,(H,28,30)
InChIKeyVDHCPQNFVJOLDK-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.00
Rot. Bonds7

About propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 69226457) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID69226457
Molecular FormulaC25H30N4O5S
Molecular Weight498.61 g/mol
Exact Mass498.19
IUPAC Namepropan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCc1ccc(CS(=O)(=O)NC(=O)C2CCN(c3nc(C)c(C(=O)OC(C)C)cc3C#N)CC2)cc1
InChIInChI=1S/C25H30N4O5S/c1-16(2)34-25(31)22-13-21(14-26)23(27-18(22)4)29-11-9-20(10-12-29)24(30)28-35(32,33)15-19-7-5-17(3)6-8-19/h5-8,13,16,20H,9-12,15H2,1-4H3,(H,28,30)
InChIKeyVDHCPQNFVJOLDK-UHFFFAOYSA-N
XLogP3.00
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 69226457) is propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is Cc1ccc(CS(=O)(=O)NC(=O)C2CCN(c3nc(C)c(C(=O)OC(C)C)cc3C#N)CC2)cc1.
What is the InChIKey of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is VDHCPQNFVJOLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16(2)34-25(31)22-13-21(14-26)23(27-18(22)4)29-11-9-20(10-12-29)24(30)28-35(32,33)15-19-7-5-17(3)6-8-19/h5-8,13,16,20H,9-12,15H2,1-4H3,(H,28,30).
What are the key properties of propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 498.61 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 69226457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).