[2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C18H29N2O2S+ — CID 9055236

IUPAC[2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)NC1CCCCC1
InChIInChI=1S/C18H28N2O2S/c21-18(19-15-6-2-1-3-7-15)14-20(12-16-8-4-10-22-16)13-17-9-5-11-23-17/h5,9,11,15-16H,1-4,6-8,10,12-14H2,(H,19,21)/p+1/t16-/m0/s1
InChIKeyQYSPEDJJBZUPBM-INIZCTEOSA-O
MW337.51 g/mol
LogP1.76
Rot. Bonds7

About [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

[2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055236) has the molecular formula C18H29N2O2S+ and a molecular weight of 337.51 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055236
Molecular FormulaC18H29N2O2S+
Molecular Weight337.51 g/mol
Exact Mass337.19
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)NC1CCCCC1
InChIInChI=1S/C18H28N2O2S/c21-18(19-15-6-2-1-3-7-15)14-20(12-16-8-4-10-22-16)13-17-9-5-11-23-17/h5,9,11,15-16H,1-4,6-8,10,12-14H2,(H,19,21)/p+1/t16-/m0/s1
InChIKeyQYSPEDJJBZUPBM-INIZCTEOSA-O
XLogP1.76
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055236) is [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is O=C(C[NH+](Cc1cccs1)C[C@@H]1CCCO1)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is QYSPEDJJBZUPBM-INIZCTEOSA-O. The full InChI is InChI=1S/C18H28N2O2S/c21-18(19-15-6-2-1-3-7-15)14-20(12-16-8-4-10-22-16)13-17-9-5-11-23-17/h5,9,11,15-16H,1-4,6-8,10,12-14H2,(H,19,21)/p+1/t16-/m0/s1.
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
[2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 337.51 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl]-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).