tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate

C23H35FN2O3S — CID 137373247

IUPACtert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)s2)C2CCCCC2)CC1
InChIInChI=1S/C23H35FN2O3S/c1-23(2,3)29-22(28)26-13-11-16(12-14-26)15-18(17-7-5-4-6-8-17)25-21(27)19-9-10-20(24)30-19/h9-10,16-18H,4-8,11-15H2,1-3H3,(H,25,27)
InChIKeyCBKWWNDZQAFPFY-UHFFFAOYSA-N
MW438.61 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate (PubChem CID 137373247) has the molecular formula C23H35FN2O3S and a molecular weight of 438.61 g/mol. Its IUPAC name is tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
PubChem CID137373247
Molecular FormulaC23H35FN2O3S
Molecular Weight438.61 g/mol
Exact Mass438.24
IUPAC Nametert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)s2)C2CCCCC2)CC1
InChIInChI=1S/C23H35FN2O3S/c1-23(2,3)29-22(28)26-13-11-16(12-14-26)15-18(17-7-5-4-6-8-17)25-21(27)19-9-10-20(24)30-19/h9-10,16-18H,4-8,11-15H2,1-3H3,(H,25,27)
InChIKeyCBKWWNDZQAFPFY-UHFFFAOYSA-N
XLogP5.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate (CID 137373247) is tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC(NC(=O)c2ccc(F)s2)C2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
The InChIKey is CBKWWNDZQAFPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35FN2O3S/c1-23(2,3)29-22(28)26-13-11-16(12-14-26)15-18(17-7-5-4-6-8-17)25-21(27)19-9-10-20(24)30-19/h9-10,16-18H,4-8,11-15H2,1-3H3,(H,25,27).
What are the key properties of tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate has a molecular weight of 438.61 g/mol, XLogP of 5.60, 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-cyclohexyl-2-[(5-fluorothiophene-2-carbonyl)amino]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137373247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).