propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

C22H26N4O5S2 — CID 68915922

IUPACpropan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(=O)C2CCN(c3c(C#N)cnc(C)c3C(=O)OC(C)C)CC2)s1
InChIInChI=1S/C22H26N4O5S2/c1-13(2)31-22(28)19-15(4)24-12-17(11-23)20(19)26-9-7-16(8-10-26)21(27)25-33(29,30)18-6-5-14(3)32-18/h5-6,12-13,16H,7-10H2,1-4H3,(H,25,27)
InChIKeySTYAKRHAVKGQHH-UHFFFAOYSA-N
MW490.61 g/mol
LogP2.92
Rot. Bonds6

About propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 68915922) has the molecular formula C22H26N4O5S2 and a molecular weight of 490.61 g/mol. Its IUPAC name is propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID68915922
Molecular FormulaC22H26N4O5S2
Molecular Weight490.61 g/mol
Exact Mass490.13
IUPAC Namepropan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCc1ccc(S(=O)(=O)NC(=O)C2CCN(c3c(C#N)cnc(C)c3C(=O)OC(C)C)CC2)s1
InChIInChI=1S/C22H26N4O5S2/c1-13(2)31-22(28)19-15(4)24-12-17(11-23)20(19)26-9-7-16(8-10-26)21(27)25-33(29,30)18-6-5-14(3)32-18/h5-6,12-13,16H,7-10H2,1-4H3,(H,25,27)
InChIKeySTYAKRHAVKGQHH-UHFFFAOYSA-N
XLogP2.92
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.61
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 68915922) is propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is Cc1ccc(S(=O)(=O)NC(=O)C2CCN(c3c(C#N)cnc(C)c3C(=O)OC(C)C)CC2)s1.
What is the InChIKey of propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is STYAKRHAVKGQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O5S2/c1-13(2)31-22(28)19-15(4)24-12-17(11-23)20(19)26-9-7-16(8-10-26)21(27)25-33(29,30)18-6-5-14(3)32-18/h5-6,12-13,16H,7-10H2,1-4H3,(H,25,27).
What are the key properties of propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 490.61 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-2-methyl-4-[4-[(5-methylthiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 68915922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).