tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate

C22H27N3O4S — CID 46492559

IUPACtert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)29-21(28)25-12-10-24(11-13-25)20(27)17-8-6-16(7-9-17)15-23-19(26)18-5-4-14-30-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
InChIKeyCBLCXZGBRYAUQI-UHFFFAOYSA-N
MW429.54 g/mol
LogP3.37
Rot. Bonds4

About tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate

tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 46492559) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
PubChem CID46492559
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Nametert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)CC1
InChIInChI=1S/C22H27N3O4S/c1-22(2,3)29-21(28)25-12-10-24(11-13-25)20(27)17-8-6-16(7-9-17)15-23-19(26)18-5-4-14-30-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26)
InChIKeyCBLCXZGBRYAUQI-UHFFFAOYSA-N
XLogP3.37
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
N-[[4-(2,2-dimethylmorpholine-4-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 86998391
5-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122118715
N-[[4-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]methyl]thiophene-2-carboxamide
CID 136529433
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
(2S)-2-amino-3-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]propanoic acid
CID 21345433
N-[[4-[3-(methylaminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide;hydrochloride
CID 119397160
(2R,3R)-2-methyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxylic acid
CID 122115454
N-[[4-[4-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 46492606
tert-butyl N-[[4-(piperidine-1-carbonyl)phenyl]methyl]carbamate
CID 8868940
N-[[4-[2-(aminomethyl)piperidine-1-carbonyl]phenyl]methyl]thiophene-2-carboxamide
CID 119468196
N-propyl-1-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperidine-3-carboxamide
CID 49401377

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate (CID 46492559) is tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccc(CNC(=O)c3cccs3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is CBLCXZGBRYAUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-22(2,3)29-21(28)25-12-10-24(11-13-25)20(27)17-8-6-16(7-9-17)15-23-19(26)18-5-4-14-30-18/h4-9,14H,10-13,15H2,1-3H3,(H,23,26).
What are the key properties of tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(thiophene-2-carbonylamino)methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46492559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).