tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

C21H32Cl2N2O3S — CID 68851928

IUPACtert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2cc(Cl)sc2Cl)C2(O)CCCCC2)CC1
InChIInChI=1S/C21H32Cl2N2O3S/c1-20(2,3)28-19(26)25-11-9-24(10-12-25)14-16(15-13-17(22)29-18(15)23)21(27)7-5-4-6-8-21/h13,16,27H,4-12,14H2,1-3H3
InChIKeyPPUIAGGCRRCHTL-UHFFFAOYSA-N
MW463.47 g/mol
LogP5.39
Rot. Bonds4

About tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (PubChem CID 68851928) has the molecular formula C21H32Cl2N2O3S and a molecular weight of 463.47 g/mol. Its IUPAC name is tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
PubChem CID68851928
Molecular FormulaC21H32Cl2N2O3S
Molecular Weight463.47 g/mol
Exact Mass462.15
IUPAC Nametert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2cc(Cl)sc2Cl)C2(O)CCCCC2)CC1
InChIInChI=1S/C21H32Cl2N2O3S/c1-20(2,3)28-19(26)25-11-9-24(10-12-25)14-16(15-13-17(22)29-18(15)23)21(27)7-5-4-6-8-21/h13,16,27H,4-12,14H2,1-3H3
InChIKeyPPUIAGGCRRCHTL-UHFFFAOYSA-N
XLogP5.39
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.47
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (CID 68851928) is tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(c2cc(Cl)sc2Cl)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The InChIKey is PPUIAGGCRRCHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N2O3S/c1-20(2,3)28-19(26)25-11-9-24(10-12-25)14-16(15-13-17(22)29-18(15)23)21(27)7-5-4-6-8-21/h13,16,27H,4-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate has a molecular weight of 463.47 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(2,5-dichlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68851928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).