4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene

C22H32N2O2S — CID 164556781

IUPAC4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene
SMILESO=CN1CCN(C(=O)CSC2CCCCC2)CC1.c1ccc(C2CC2)cc1
InChIInChI=1S/C13H22N2O2S.C9H10/c16-11-14-6-8-15(9-7-14)13(17)10-18-12-4-2-1-3-5-12;1-2-4-8(5-3-1)9-6-7-9/h11-12H,1-10H2;1-5,9H,6-7H2
InChIKeyROQHCFRKCRRUPR-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.92
Rot. Bonds5

About 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene

4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene (PubChem CID 164556781) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene.

Molecular Properties

Compound Name4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene
PubChem CID164556781
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Name4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene
SMILESO=CN1CCN(C(=O)CSC2CCCCC2)CC1.c1ccc(C2CC2)cc1
InChIInChI=1S/C13H22N2O2S.C9H10/c16-11-14-6-8-15(9-7-14)13(17)10-18-12-4-2-1-3-5-12;1-2-4-8(5-3-1)9-6-7-9/h11-12H,1-10H2;1-5,9H,6-7H2
InChIKeyROQHCFRKCRRUPR-UHFFFAOYSA-N
XLogP3.92
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]sulfanylbenzoic acid
CID 164556788
cyclopropylbenzene;4-[2-(4-hydroxyphenoxy)acetyl]piperazine-1-carbaldehyde
CID 164556779
2-cyclopentylsulfanyl-1-piperidin-1-ylethanone
CID 47003991
cyclopropylbenzene;4-[2-(4-formylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 164556681
2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]sulfanylacetic acid
CID 104569524
4-(2-cyclopentylacetyl)piperazine-1-carbaldehyde
CID 110850251
(3S)-1-[2-(4-phenylcyclohexyl)acetyl]piperidine-3-carboxylic acid
CID 119174116
1-cyclopentylsulfanyl-3-phenylpropan-2-one
CID 63115475
1-cyclohexylsulfanyl-4-phenylbutan-2-one
CID 65139379
2-cyclohexylsulfanyl-N-phenylacetamide
CID 23932731
1-[4-(methylamino)piperidin-1-yl]-2-(4-phenylcyclohexyl)ethanone
CID 119562932
4-phenylpiperidine-1-carbothioic S-acid
CID 174725157

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene?
The IUPAC name of 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene (CID 164556781) is 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene.
What is the SMILES notation for 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene?
The canonical SMILES for 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene is O=CN1CCN(C(=O)CSC2CCCCC2)CC1.c1ccc(C2CC2)cc1.
What is the InChIKey of 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene?
The InChIKey is ROQHCFRKCRRUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S.C9H10/c16-11-14-6-8-15(9-7-14)13(17)10-18-12-4-2-1-3-5-12;1-2-4-8(5-3-1)9-6-7-9/h11-12H,1-10H2;1-5,9H,6-7H2.
What are the key properties of 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene?
4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene has a molecular weight of 388.58 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyclohexylsulfanylacetyl)piperazine-1-carbaldehyde;cyclopropylbenzene is sourced from PubChem (CID 164556781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).