3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea

C25H36FN5O5S — CID 98436176

IUPAC3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCCNC(=O)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1
InChIInChI=1S/C25H36FN5O5S/c1-2-27-24(32)30(10-9-29-11-14-35-15-12-29)17-21-16-28-25(31(21)18-22-7-5-13-36-22)37(33,34)19-20-6-3-4-8-23(20)26/h3-4,6,8,16,22H,2,5,7,9-15,17-19H2,1H3,(H,27,32)/t22-/m1/s1
InChIKeyDFHYDRITBYHFOM-JOCHJYFZSA-N
MW537.66 g/mol
LogP2.04
Rot. Bonds11

About 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea

3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea (PubChem CID 98436176) has the molecular formula C25H36FN5O5S and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea
PubChem CID98436176
Molecular FormulaC25H36FN5O5S
Molecular Weight537.66 g/mol
Exact Mass537.24
IUPAC Name3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea
SMILESCCNC(=O)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1
InChIInChI=1S/C25H36FN5O5S/c1-2-27-24(32)30(10-9-29-11-14-35-15-12-29)17-21-16-28-25(31(21)18-22-7-5-13-36-22)37(33,34)19-20-6-3-4-8-23(20)26/h3-4,6,8,16,22H,2,5,7,9-15,17-19H2,1H3,(H,27,32)/t22-/m1/s1
InChIKeyDFHYDRITBYHFOM-JOCHJYFZSA-N
XLogP2.04
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.66
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea with MolForge

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Related Compounds

1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
CID 93147298
N-ethyl-4-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]benzamide
CID 93146723
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]benzamide
CID 42824466
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98182598
2-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182587
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-2-methylpropanamide
CID 93146782
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146776
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
3-fluoro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 42824472
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-2-phenylacetamide
CID 98182660
N-(cyclopropylmethyl)-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]cyclopentanecarboxamide
CID 93146790

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea (CID 98436176) is 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea is CCNC(=O)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1.
What is the InChIKey of 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is DFHYDRITBYHFOM-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H36FN5O5S/c1-2-27-24(32)30(10-9-29-11-14-35-15-12-29)17-21-16-28-25(31(21)18-22-7-5-13-36-22)37(33,34)19-20-6-3-4-8-23(20)26/h3-4,6,8,16,22H,2,5,7,9-15,17-19H2,1H3,(H,27,32)/t22-/m1/s1.
What are the key properties of 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea?
3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 537.66 g/mol, XLogP of 2.04, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 98436176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).