(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one

C23H29N3OS — CID 169324638

IUPAC(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one
SMILESCCCCCC[C@@H](C(=O)c1nccn1-c1cccs1)N(CC)c1ccccc1
InChIInChI=1S/C23H29N3OS/c1-3-5-6-10-14-20(25(4-2)19-12-8-7-9-13-19)22(27)23-24-16-17-26(23)21-15-11-18-28-21/h7-9,11-13,15-18,20H,3-6,10,14H2,1-2H3/t20-/m0/s1
InChIKeyKIZQOQBDMVWZHV-FQEVSTJZSA-N
MW395.57 g/mol
LogP5.98
Rot. Bonds11

About (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one

(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one (PubChem CID 169324638) has the molecular formula C23H29N3OS and a molecular weight of 395.57 g/mol. Its IUPAC name is (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one.

Molecular Properties

Compound Name(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one
PubChem CID169324638
Molecular FormulaC23H29N3OS
Molecular Weight395.57 g/mol
Exact Mass395.20
IUPAC Name(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one
SMILESCCCCCC[C@@H](C(=O)c1nccn1-c1cccs1)N(CC)c1ccccc1
InChIInChI=1S/C23H29N3OS/c1-3-5-6-10-14-20(25(4-2)19-12-8-7-9-13-19)22(27)23-24-16-17-26(23)21-15-11-18-28-21/h7-9,11-13,15-18,20H,3-6,10,14H2,1-2H3/t20-/m0/s1
InChIKeyKIZQOQBDMVWZHV-FQEVSTJZSA-N
XLogP5.98
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(N,4-dimethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)propan-1-one
CID 169324654
(2S)-2-phenyl-1-(1-phenylimidazol-2-yl)-3-(N-propan-2-ylanilino)propan-1-one
CID 134955085
N-nonadecan-10-yl-N-phenylaniline
CID 175110004
N-hexadecan-4-yl-N-phenylaniline
CID 174670846
1-N,1-N'-dimethyl-1-N,1-N'-diphenylhexane-1,1-diamine
CID 165044391
2-imidazol-1-yl-1-phenyldecan-1-one
CID 71385679
2-imidazol-1-yl-1-phenyltetradecan-1-one
CID 71365660
2-hydroxy-1-phenyltetradecan-1-one
CID 54171009
(1-nonan-2-ylimidazol-2-yl) hydrogen carbonate
CID 175008329
hexyl(thiophen-2-yl)carbamic acid
CID 174246843
3-thiophen-2-yloctanoic acid
CID 57187162
1-heptyl-2-thiophen-2-ylimidazole
CID 116621595

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one?
The IUPAC name of (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one (CID 169324638) is (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one.
What is the SMILES notation for (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one?
The canonical SMILES for (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one is CCCCCC[C@@H](C(=O)c1nccn1-c1cccs1)N(CC)c1ccccc1.
What is the InChIKey of (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one?
The InChIKey is KIZQOQBDMVWZHV-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H29N3OS/c1-3-5-6-10-14-20(25(4-2)19-12-8-7-9-13-19)22(27)23-24-16-17-26(23)21-15-11-18-28-21/h7-9,11-13,15-18,20H,3-6,10,14H2,1-2H3/t20-/m0/s1.
What are the key properties of (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one?
(2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one has a molecular weight of 395.57 g/mol, XLogP of 5.98, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(N-ethylanilino)-1-(1-thiophen-2-ylimidazol-2-yl)octan-1-one is sourced from PubChem (CID 169324638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).