methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate

C22H26N2O5S2 — CID 16550370

IUPACmethyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc(C)c1C
InChIInChI=1S/C22H26N2O5S2/c1-15-16(2)30-21(19(15)22(26)29-3)23-20(25)18-9-12-24(13-10-18)31(27,28)14-11-17-7-5-4-6-8-17/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,23,25)/b14-11+
InChIKeyNBSCZZXSBWMOIA-SDNWHVSQSA-N
MW462.59 g/mol
LogP3.80
Rot. Bonds6

About methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate (PubChem CID 16550370) has the molecular formula C22H26N2O5S2 and a molecular weight of 462.59 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
PubChem CID16550370
Molecular FormulaC22H26N2O5S2
Molecular Weight462.59 g/mol
Exact Mass462.13
IUPAC Namemethyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc(C)c1C
InChIInChI=1S/C22H26N2O5S2/c1-15-16(2)30-21(19(15)22(26)29-3)23-20(25)18-9-12-24(13-10-18)31(27,28)14-11-17-7-5-4-6-8-17/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,23,25)/b14-11+
InChIKeyNBSCZZXSBWMOIA-SDNWHVSQSA-N
XLogP3.80
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiadiazole-4-carboxylate
CID 55642478
methyl 2-[[1-(5-chlorothiophen-2-yl)sulfonylpiperidine-4-carbonyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 41100151
N-(2,6-difluorophenyl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 76859981
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-1-(2-phenylethenylsulfonyl)piperidine-4-carboxamide
CID 75128814
1-(benzenesulfonyl)-N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)piperidine-4-carboxamide
CID 56501029
1-[(E)-2-phenylethenyl]sulfonyl-N-(2-propan-2-ylphenyl)piperidine-4-carboxamide
CID 26290697
N'-methyl-N'-phenyl-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbohydrazide
CID 9480115
1-[(E)-2-phenylethenyl]sulfonyl-N-pyridin-3-ylpiperidine-4-carboxamide
CID 26592122
N-(3-nitrophenyl)-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 9410934
N-[(4-methoxyphenyl)methyl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 7959643
N-[(2R)-5-methylhexan-2-yl]-1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carboxamide
CID 8000435
methyl 4,5-dimethyl-2-(oxane-4-carbonylamino)thiophene-3-carboxylate
CID 31965251

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate (CID 16550370) is methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)C2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
The InChIKey is NBSCZZXSBWMOIA-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26N2O5S2/c1-15-16(2)30-21(19(15)22(26)29-3)23-20(25)18-9-12-24(13-10-18)31(27,28)14-11-17-7-5-4-6-8-17/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,23,25)/b14-11+.
What are the key properties of methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate has a molecular weight of 462.59 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[1-[(E)-2-phenylethenyl]sulfonylpiperidine-4-carbonyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 16550370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).