[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

C18H23NO3S2 — CID 7744492

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)NC1CCCCC1
InChIInChI=1S/C18H23NO3S2/c20-16(19-15-4-2-1-3-5-15)12-22-17(21)13-6-8-14(9-7-13)18-23-10-11-24-18/h6-9,15,18H,1-5,10-12H2,(H,19,20)
InChIKeyFKERAZMBSNVNQF-UHFFFAOYSA-N
MW365.52 g/mol
LogP3.77
Rot. Bonds5

About [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate

[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (PubChem CID 7744492) has the molecular formula C18H23NO3S2 and a molecular weight of 365.52 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
PubChem CID7744492
Molecular FormulaC18H23NO3S2
Molecular Weight365.52 g/mol
Exact Mass365.11
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
SMILESO=C(COC(=O)c1ccc(C2SCCS2)cc1)NC1CCCCC1
InChIInChI=1S/C18H23NO3S2/c20-16(19-15-4-2-1-3-5-15)12-22-17(21)13-6-8-14(9-7-13)18-23-10-11-24-18/h6-9,15,18H,1-5,10-12H2,(H,19,20)
InChIKeyFKERAZMBSNVNQF-UHFFFAOYSA-N
XLogP3.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.52
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744282
[2-(cyclooctylamino)-2-oxoethyl] 4-hydroxybenzoate
CID 2432953
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-(1,3-dithian-2-yl)benzoate
CID 8595333
N-cyclooctyl-2-[4-(1,3-dithian-2-yl)phenoxy]acetamide
CID 55382021
[2-(cycloheptylamino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7541782
[2-(cycloheptylamino)-2-oxoethyl] 4-methoxybenzoate
CID 2376879
[2-(cycloheptylamino)-2-oxoethyl] 4-cyanobenzoate
CID 2351080
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744213
[2-(cyclohexylamino)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2370567
[2-(cyclopentylamino)-2-oxoethyl] 4-benzoylbenzoate
CID 2606533
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-(1,3-dithiolan-2-yl)benzoate
CID 7744242
[2-(cyclohexylamino)-2-oxoethyl] 4-(trifluoromethoxy)benzoate
CID 7796501

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate (CID 7744492) is [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is O=C(COC(=O)c1ccc(C2SCCS2)cc1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
The InChIKey is FKERAZMBSNVNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S2/c20-16(19-15-4-2-1-3-5-15)12-22-17(21)13-6-8-14(9-7-13)18-23-10-11-24-18/h6-9,15,18H,1-5,10-12H2,(H,19,20).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate?
[2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate has a molecular weight of 365.52 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-(1,3-dithiolan-2-yl)benzoate is sourced from PubChem (CID 7744492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).