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

C25H35ClN2O3S — CID 68852769

IUPACtert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2csc3ccc(Cl)cc23)C2(O)CCCCC2)CC1
InChIInChI=1S/C25H35ClN2O3S/c1-24(2,3)31-23(29)28-13-11-27(12-14-28)16-21(25(30)9-5-4-6-10-25)20-17-32-22-8-7-18(26)15-19(20)22/h7-8,15,17,21,30H,4-6,9-14,16H2,1-3H3
InChIKeyKUJKJKLMBYPJIK-UHFFFAOYSA-N
MW479.09 g/mol
LogP5.89
Rot. Bonds4

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

tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (PubChem CID 68852769) has the molecular formula C25H35ClN2O3S and a molecular weight of 479.09 g/mol. Its IUPAC name is tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
PubChem CID68852769
Molecular FormulaC25H35ClN2O3S
Molecular Weight479.09 g/mol
Exact Mass478.21
IUPAC Nametert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(c2csc3ccc(Cl)cc23)C2(O)CCCCC2)CC1
InChIInChI=1S/C25H35ClN2O3S/c1-24(2,3)31-23(29)28-13-11-27(12-14-28)16-21(25(30)9-5-4-6-10-25)20-17-32-22-8-7-18(26)15-19(20)22/h7-8,15,17,21,30H,4-6,9-14,16H2,1-3H3
InChIKeyKUJKJKLMBYPJIK-UHFFFAOYSA-N
XLogP5.89
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.09
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[3-(3-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68854042
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
tert-butyl 4-(5-chloro-1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 21268335
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)acetyl]piperazine-1-carboxylate
CID 68855309
tert-butyl 4-[2-(3-bromo-4-phenylmethoxyphenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852906
4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 174517430
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]piperazine-1-carboxylate
CID 22143020
tert-butyl 4-[2-(1-hydroxycyclohexyl)-2-[4-methoxy-3-[4-(trifluoromethyl)phenyl]phenyl]ethyl]piperazine-1-carboxylate
CID 68854054
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(1-hydroxycyclohexyl)methyl]piperazine-1-carboxylate
CID 115750820
tert-butyl 4-(1-benzothiophen-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 71512889

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate (CID 68852769) is tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(c2csc3ccc(Cl)cc23)C2(O)CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
The InChIKey is KUJKJKLMBYPJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O3S/c1-24(2,3)31-23(29)28-13-11-27(12-14-28)16-21(25(30)9-5-4-6-10-25)20-17-32-22-8-7-18(26)15-19(20)22/h7-8,15,17,21,30H,4-6,9-14,16H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate has a molecular weight of 479.09 g/mol, XLogP of 5.89, 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-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 68852769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).