4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid

C17H25ClN2O3S — CID 174517430

IUPAC4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2ccsc2Cl)C2(O)CCCCC2)CC1
InChIInChI=1S/C17H25ClN2O3S/c18-15-13(4-11-24-15)14(17(23)5-2-1-3-6-17)12-19-7-9-20(10-8-19)16(21)22/h4,11,14,23H,1-3,5-10,12H2,(H,21,22)
InChIKeyBUQKXKRJTBYYLS-UHFFFAOYSA-N
MW372.92 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid

4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (PubChem CID 174517430) has the molecular formula C17H25ClN2O3S and a molecular weight of 372.92 g/mol. Its IUPAC name is 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
PubChem CID174517430
Molecular FormulaC17H25ClN2O3S
Molecular Weight372.92 g/mol
Exact Mass372.13
IUPAC Name4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(CC(c2ccsc2Cl)C2(O)CCCCC2)CC1
InChIInChI=1S/C17H25ClN2O3S/c18-15-13(4-11-24-15)14(17(23)5-2-1-3-6-17)12-19-7-9-20(10-8-19)16(21)22/h4,11,14,23H,1-3,5-10,12H2,(H,21,22)
InChIKeyBUQKXKRJTBYYLS-UHFFFAOYSA-N
XLogP3.48
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.92
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(1-hydroxycyclohexyl)-2-[4-(2-phenylethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 91024951
4-[2-(3-bromophenyl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid
CID 91396303
tert-butyl 4-[2-(5-chloro-1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68852769
1-[(1R)-1-(5-chlorothiophen-3-yl)-2-(4-methylpiperazin-1-yl)ethyl]cyclohexan-1-ol;dihydrochloride
CID 68855417
[1-[2-(5-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperidin-4-yl]carbamic acid
CID 69253939
4-[2-(1-hydroxycyclohexyl)-2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethyl]piperazine-1-carboxylic acid;dihydrochloride
CID 162309702
1-[1-(5-chlorothiophen-2-yl)-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 11324941
4-[2-(2-fluorophenyl)-2-(1-hydroxycyclohexyl)acetyl]piperazine-1-carboxylic acid
CID 174524081
tert-butyl 4-[2-[3-(4-chlorophenyl)phenyl]-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylate
CID 68855242
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
1-[1-(3-chlorophenyl)-2-morpholin-4-ylethyl]cyclohexan-1-ol
CID 11717448
1-[1-[2-(3,4-dichlorophenyl)phenyl]-2-piperazin-1-ylethyl]cyclohexan-1-ol
CID 11475998

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid (CID 174517430) is 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(CC(c2ccsc2Cl)C2(O)CCCCC2)CC1.
What is the InChIKey of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
The InChIKey is BUQKXKRJTBYYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3S/c18-15-13(4-11-24-15)14(17(23)5-2-1-3-6-17)12-19-7-9-20(10-8-19)16(21)22/h4,11,14,23H,1-3,5-10,12H2,(H,21,22).
What are the key properties of 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid?
4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid has a molecular weight of 372.92 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-chlorothiophen-3-yl)-2-(1-hydroxycyclohexyl)ethyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 174517430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).