tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate

C23H29N3O4S — CID 110090530

IUPACtert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCNC(=O)c1cccc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(C)cs2)c1
InChIInChI=1S/C23H29N3O4S/c1-15-11-19(31-14-15)21(28)26-10-9-25(22(29)30-23(2,3)4)13-18(26)16-7-6-8-17(12-16)20(27)24-5/h6-8,11-12,14,18H,9-10,13H2,1-5H3,(H,24,27)
InChIKeyWPQICHWNSBIJDE-UHFFFAOYSA-N
MW443.57 g/mol
LogP3.85
Rot. Bonds3

About tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate

tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate (PubChem CID 110090530) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
PubChem CID110090530
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC Nametert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate
SMILESCNC(=O)c1cccc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(C)cs2)c1
InChIInChI=1S/C23H29N3O4S/c1-15-11-19(31-14-15)21(28)26-10-9-25(22(29)30-23(2,3)4)13-18(26)16-7-6-8-17(12-16)20(27)24-5/h6-8,11-12,14,18H,9-10,13H2,1-5H3,(H,24,27)
InChIKeyWPQICHWNSBIJDE-UHFFFAOYSA-N
XLogP3.85
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[3-(methylcarbamoyl)phenyl]-4-(thiophene-3-carbonyl)piperazine-1-carboxylate
CID 124989383
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tert-butyl 4-oxamoyl-3-phenylpiperazine-1-carboxylate
CID 169115760
tert-butyl (3S)-4-(pyridine-4-carbonyl)-3-pyridin-3-ylpiperazine-1-carboxylate
CID 124841498
tert-butyl 4-[[3-(methylcarbamoyl)phenyl]methyl]piperazine-1-carboxylate
CID 70337311
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 45073984
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
(2R)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-(thiophene-2-carbonyl)piperazine-2-carboxylic acid
CID 97173860
3-[4-(2-hydroxyethyl)-1-methylpiperazin-2-yl]-N-methylbenzamide
CID 110258018
3-[(2R)-1-acetyl-4-[4-(3-methylphenyl)oxane-4-carbonyl]piperazin-2-yl]-N-methylbenzamide
CID 129458626
tert-butyl (3R)-3-[[(3-methylbenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 99854116

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate (CID 110090530) is tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate is CNC(=O)c1cccc(C2CN(C(=O)OC(C)(C)C)CCN2C(=O)c2cc(C)cs2)c1.
What is the InChIKey of tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
The InChIKey is WPQICHWNSBIJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-15-11-19(31-14-15)21(28)26-10-9-25(22(29)30-23(2,3)4)13-18(26)16-7-6-8-17(12-16)20(27)24-5/h6-8,11-12,14,18H,9-10,13H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate?
tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate has a molecular weight of 443.57 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(methylcarbamoyl)phenyl]-4-(4-methylthiophene-2-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 110090530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).