tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate

C23H30N2O3S — CID 137373194

IUPACtert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2cccs2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3S/c1-23(2,3)28-22(27)25-13-11-17(12-14-25)16-19(18-8-5-4-6-9-18)24-21(26)20-10-7-15-29-20/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,24,26)
InChIKeyQYIYWAUYZXVTPR-UHFFFAOYSA-N
MW414.57 g/mol
LogP5.26
Rot. Bonds5

About tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate (PubChem CID 137373194) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
PubChem CID137373194
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Nametert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2cccs2)c2ccccc2)CC1
InChIInChI=1S/C23H30N2O3S/c1-23(2,3)28-22(27)25-13-11-17(12-14-25)16-19(18-8-5-4-6-9-18)24-21(26)20-10-7-15-29-20/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,24,26)
InChIKeyQYIYWAUYZXVTPR-UHFFFAOYSA-N
XLogP5.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.57
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[2-[(5-methylthiophene-3-carbonyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373079
tert-butyl 4-[2-[(4-cyclopropylbenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373103
tert-butyl 4-[(thiophene-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 2810469
tert-butyl 4-[2-(cyclohexanecarbonylamino)-2-phenylethyl]piperidine-1-carboxylate
CID 137373058
tert-butyl 4-[2-[(3,4-dichlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373331
tert-butyl 4-[2-[(3-chloro-4-fluorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373137
tert-butyl 4-[(2S)-2-amino-2-phenylethyl]piperidine-1-carboxylate
CID 124671052
tert-butyl 4-[[(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 71630218
tert-butyl 4-[[[(1R)-2-hydroxy-1-phenylethyl]amino]methyl]piperidine-1-carboxylate
CID 113257732
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-[(5-methylthiophene-2-carbonyl)amino]propanoic acid
CID 142509398
tert-butyl 4-(1-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 43017509
2,2-dimethylpropyl 4-[2-[(4-chlorobenzoyl)amino]-2-phenylethyl]piperidine-1-carboxylate
CID 137373327

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate (CID 137373194) is tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2cccs2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is QYIYWAUYZXVTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-23(2,3)28-22(27)25-13-11-17(12-14-25)16-19(18-8-5-4-6-9-18)24-21(26)20-10-7-15-29-20/h4-10,15,17,19H,11-14,16H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 414.57 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-phenyl-2-(thiophene-2-carbonylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).