[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate

C21H28FN3O2S — CID 175138494

IUPAC[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate
SMILESNC(=O)OC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C21H28FN3O2S/c22-21(7-4-16(5-8-21)27-20(23)26)9-10-24-11-13-25(14-12-24)18-2-1-3-19-17(18)6-15-28-19/h1-3,6,15-16H,4-5,7-14H2,(H2,23,26)
InChIKeyQBYUEDPWOUCSJS-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.16
Rot. Bonds5

About [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate

[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate (PubChem CID 175138494) has the molecular formula C21H28FN3O2S and a molecular weight of 405.54 g/mol. Its IUPAC name is [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate
PubChem CID175138494
Molecular FormulaC21H28FN3O2S
Molecular Weight405.54 g/mol
Exact Mass405.19
IUPAC Name[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate
SMILESNC(=O)OC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1
InChIInChI=1S/C21H28FN3O2S/c22-21(7-4-16(5-8-21)27-20(23)26)9-10-24-11-13-25(14-12-24)18-2-1-3-19-17(18)6-15-28-19/h1-3,6,15-16H,4-5,7-14H2,(H2,23,26)
InChIKeyQBYUEDPWOUCSJS-UHFFFAOYSA-N
XLogP4.16
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[4-(1-benzothiophen-4-yl)-1,4-diazepan-1-yl]ethyl]-4-fluorocyclohexan-1-amine
CID 165174499
2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethanamine
CID 91076986
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]cyclohexane-1-carboxylic acid
CID 57499606
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-2-azaspiro[4.4]nonan-1-one
CID 90793426
3-[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-2-fluorocyclohexyl]-1,1-dimethylurea
CID 156734219
1-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]azepan-2-one
CID 24880921
2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-3,4-dihydro-1H-isoquinoline
CID 69468370
4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclohex-3-en-1-amine
CID 156734238
4-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3-methoxy-5-methylbenzamide
CID 67504747
(4aS)-2-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butyl]-4a,5,6,7-tetrahydro-4H-pyrrolo[1,2-c]pyrimidine-1,3-dione
CID 177078543
N-[3-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]cyclobutyl]cyclopropanesulfonamide
CID 154663143
6-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-8-fluoro-3,4,4a,5,6,7,8,8a-octahydro-1H-quinolin-2-one
CID 122172709

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate?
The IUPAC name of [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate (CID 175138494) is [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate.
What is the SMILES notation for [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate?
The canonical SMILES for [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate is NC(=O)OC1CCC(F)(CCN2CCN(c3cccc4sccc34)CC2)CC1.
What is the InChIKey of [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate?
The InChIKey is QBYUEDPWOUCSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2S/c22-21(7-4-16(5-8-21)27-20(23)26)9-10-24-11-13-25(14-12-24)18-2-1-3-19-17(18)6-15-28-19/h1-3,6,15-16H,4-5,7-14H2,(H2,23,26).
What are the key properties of [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate?
[4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate has a molecular weight of 405.54 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4-fluorocyclohexyl] carbamate is sourced from PubChem (CID 175138494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).