ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate

C19H22N4O5S2 — CID 55642478

IUPACethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H22N4O5S2/c1-2-28-19(25)16-18(29-22-21-16)20-17(24)15-8-11-23(12-9-15)30(26,27)13-10-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,24)/b13-10+
InChIKeyPIUCLDMSAHPSLB-JLHYYAGUSA-N
MW450.54 g/mol
LogP2.37
Rot. Bonds7

About ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate

ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate (PubChem CID 55642478) has the molecular formula C19H22N4O5S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
PubChem CID55642478
Molecular FormulaC19H22N4O5S2
Molecular Weight450.54 g/mol
Exact Mass450.10
IUPAC Nameethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
SMILESCCOC(=O)c1nnsc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C19H22N4O5S2/c1-2-28-19(25)16-18(29-22-21-16)20-17(24)15-8-11-23(12-9-15)30(26,27)13-10-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,24)/b13-10+
InChIKeyPIUCLDMSAHPSLB-JLHYYAGUSA-N
XLogP2.37
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671079
ethyl 5-[[1-(5-ethoxycarbonylfuran-2-yl)sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55671086
methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
CID 16550370
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
ethyl 5-[[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]amino]thiadiazole-4-carboxylate
CID 55642788
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435
N-[4-[ethyl(propan-2-yl)amino]phenyl]-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 74659700
N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8756858
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 75128814
1-[(E)-2-phenylethenyl]sulfonyl-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 26290697
1-[(E)-2-phenylethenyl]sulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 26592122
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate (CID 55642478) is ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate is CCOC(=O)c1nnsc1NC(=O)C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
The InChIKey is PIUCLDMSAHPSLB-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H22N4O5S2/c1-2-28-19(25)16-18(29-22-21-16)20-17(24)15-8-11-23(12-9-15)30(26,27)13-10-14-6-4-3-5-7-14/h3-7,10,13,15H,2,8-9,11-12H2,1H3,(H,20,24)/b13-10+.
What are the key properties of ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate?
ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate is sourced from PubChem (CID 55642478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).