tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate

C22H27N3O4S — CID 124989383

IUPACtert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate
SMILESCNC(=O)c1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccsc2)c1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)29-21(28)24-9-10-25(20(27)17-8-11-30-14-17)18(13-24)15-6-5-7-16(12-15)19(26)23-4/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyOTYHMSNIFGAHHG-SFHVURJKSA-N
MW429.54 g/mol
LogP3.54
Rot. Bonds3

About tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate

tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate (PubChem CID 124989383) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate
PubChem CID124989383
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nametert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate
SMILESCNC(=O)c1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccsc2)c1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)29-21(28)24-9-10-25(20(27)17-8-11-30-14-17)18(13-24)15-6-5-7-16(12-15)19(26)23-4/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,23,26)/t18-/m0/s1
InChIKeyOTYHMSNIFGAHHG-SFHVURJKSA-N
XLogP3.54
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 110090530
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CID 124841498
3-[(2R)-4-acetyl-1-(cyclobutanecarbonyl)piperazin-2-yl]-N-methylbenzamide
CID 124961666
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl 3-[methyl(thiophene-3-carbonyl)amino]pyrrolidine-1-carboxylate
CID 71647088
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
tert-butyl 4-[3-methoxy-4-(1H-pyrazol-4-yl)benzoyl]-3-phenylpiperazine-1-carboxylate
CID 118900489
3-[(2R)-4-acetyl-1-[2-[(6-methyl-3-pyridinyl)oxy]pyridine-3-carbonyl]piperazin-2-yl]-N-methylbenzamide
CID 125010756
3-[4-acetyl-1-[2-[(6-methyl-3-pyridinyl)oxy]pyridine-3-carbonyl]piperazin-2-yl]-N-methylbenzamide
CID 110151897
3-[(2S)-1-acetyl-4-[1-(4-methoxyphenyl)cyclopentanecarbonyl]piperazin-2-yl]-N-methylbenzamide
CID 129458672

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate (CID 124989383) is tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate is CNC(=O)c1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2ccsc2)c1.
What is the InChIKey of tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
The InChIKey is OTYHMSNIFGAHHG-SFHVURJKSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)29-21(28)24-9-10-25(20(27)17-8-11-30-14-17)18(13-24)15-6-5-7-16(12-15)19(26)23-4/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,23,26)/t18-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate?
tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 124989383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).