tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate

C26H41NO3S — CID 70997961

IUPACtert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate
SMILESCCCCC1CCCCC1CC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C26H41NO3S/c1-5-6-9-19-10-7-8-11-21(19)16-23(28)22-17-24(31-18-22)20-12-14-27(15-13-20)25(29)30-26(2,3)4/h17-21H,5-16H2,1-4H3
InChIKeyYFQLETIKGAYOCP-UHFFFAOYSA-N
MW447.69 g/mol
LogP7.43
Rot. Bonds7

About tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate (PubChem CID 70997961) has the molecular formula C26H41NO3S and a molecular weight of 447.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate
PubChem CID70997961
Molecular FormulaC26H41NO3S
Molecular Weight447.69 g/mol
Exact Mass447.28
IUPAC Nametert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate
SMILESCCCCC1CCCCC1CC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C26H41NO3S/c1-5-6-9-19-10-7-8-11-21(19)16-23(28)22-17-24(31-18-22)20-12-14-27(15-13-20)25(29)30-26(2,3)4/h17-21H,5-16H2,1-4H3
InChIKeyYFQLETIKGAYOCP-UHFFFAOYSA-N
XLogP7.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.69
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate (CID 70997961) is tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate is CCCCC1CCCCC1CC(=O)c1csc(C2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate?
The InChIKey is YFQLETIKGAYOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3S/c1-5-6-9-19-10-7-8-11-21(19)16-23(28)22-17-24(31-18-22)20-12-14-27(15-13-20)25(29)30-26(2,3)4/h17-21H,5-16H2,1-4H3.
What are the key properties of tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate has a molecular weight of 447.69 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2-butylcyclohexyl)acetyl]thiophen-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70997961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).