ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate

C52H61N9O14S3 — CID 87727628

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)CSc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCC.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OCC(=O)N(C)C
InChIInChI=1S/C26H31N5O7S.C26H30N4O7S2/c1-4-37-26(34)21-14-20(15-27)23(28-25(21)38-16-22(32)30(2)3)31-12-10-19(11-13-31)24(33)29-39(35,36)17-18-8-6-5-7-9-18;1-3-36-22(31)16-38-25-21(26(33)37-4-2)14-20(15-27)23(28-25)30-12-10-19(11-13-30)24(32)29-39(34,35)17-18-8-6-5-7-9-18/h5-9,14,19H,4,10-13,16-17H2,1-3H3,(H,29,33);5-9,14,19H,3-4,10-13,16-17H2,1-2H3,(H,29,32)
InChIKeyWHJLSERQOXJBDB-UHFFFAOYSA-N
MW1132.31 g/mol
LogP4.11
Rot. Bonds21

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate (PubChem CID 87727628) has the molecular formula C52H61N9O14S3 and a molecular weight of 1132.31 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
PubChem CID87727628
Molecular FormulaC52H61N9O14S3
Molecular Weight1132.31 g/mol
Exact Mass1131.35
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate
SMILESCCOC(=O)CSc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCC.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OCC(=O)N(C)C
InChIInChI=1S/C26H31N5O7S.C26H30N4O7S2/c1-4-37-26(34)21-14-20(15-27)23(28-25(21)38-16-22(32)30(2)3)31-12-10-19(11-13-31)24(33)29-39(35,36)17-18-8-6-5-7-9-18;1-3-36-22(31)16-38-25-21(26(33)37-4-2)14-20(15-27)23(28-25)30-12-10-19(11-13-30)24(32)29-39(34,35)17-18-8-6-5-7-9-18/h5-9,14,19H,4,10-13,16-17H2,1-3H3,(H,29,33);5-9,14,19H,3-4,10-13,16-17H2,1-2H3,(H,29,32)
InChIKeyWHJLSERQOXJBDB-UHFFFAOYSA-N
XLogP4.11
TPSA314.76 Ų
H-Bond Donors2
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001132.31
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate (CID 87727628) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate is CCOC(=O)CSc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)c(C#N)cc1C(=O)OCC.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1OCC(=O)N(C)C.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
The InChIKey is WHJLSERQOXJBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O7S.C26H30N4O7S2/c1-4-37-26(34)21-14-20(15-27)23(28-25(21)38-16-22(32)30(2)3)31-12-10-19(11-13-31)24(33)29-39(35,36)17-18-8-6-5-7-9-18;1-3-36-22(31)16-38-25-21(26(33)37-4-2)14-20(15-27)23(28-25)30-12-10-19(11-13-30)24(32)29-39(34,35)17-18-8-6-5-7-9-18/h5-9,14,19H,4,10-13,16-17H2,1-3H3,(H,29,33);5-9,14,19H,3-4,10-13,16-17H2,1-2H3,(H,29,32).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate has a molecular weight of 1132.31 g/mol, XLogP of 4.11, 21 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[2-(dimethylamino)-2-oxoethoxy]pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-ethoxy-2-oxoethyl)sulfanylpyridine-3-carboxylate is sourced from PubChem (CID 87727628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).