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

C22H29FN4O4S — CID 93147298

IUPAC1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
SMILESCCNC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C1CC1
InChIInChI=1S/C22H29FN4O4S/c1-2-24-21(28)26(17-9-10-17)13-18-12-25-22(27(18)14-19-7-5-11-31-19)32(29,30)15-16-6-3-4-8-20(16)23/h3-4,6,8,12,17,19H,2,5,7,9-11,13-15H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyWYBYZXRHTOOVPU-LJQANCHMSA-N
MW464.56 g/mol
LogP2.87
Rot. Bonds9

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

1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea (PubChem CID 93147298) has the molecular formula C22H29FN4O4S and a molecular weight of 464.56 g/mol. Its IUPAC name is 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
PubChem CID93147298
Molecular FormulaC22H29FN4O4S
Molecular Weight464.56 g/mol
Exact Mass464.19
IUPAC Name1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea
SMILESCCNC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C1CC1
InChIInChI=1S/C22H29FN4O4S/c1-2-24-21(28)26(17-9-10-17)13-18-12-25-22(27(18)14-19-7-5-11-31-19)32(29,30)15-16-6-3-4-8-20(16)23/h3-4,6,8,12,17,19H,2,5,7,9-11,13-15H2,1H3,(H,24,28)/t19-/m1/s1
InChIKeyWYBYZXRHTOOVPU-LJQANCHMSA-N
XLogP2.87
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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]-4-methoxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 98432697
N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2S)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]cyclopentanecarboxamide
CID 93146776
1-[[2-benzylsulfonyl-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-1-cyclopropyl-3-propan-2-ylurea
CID 93147362
3-chloro-N-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]-N-(2-methoxyethyl)benzamide
CID 98182592
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-(oxolan-2-ylmethyl)imidazol-4-yl]methyl]-4-(trifluoromethyl)benzamide
CID 42824465

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea (CID 93147298) is 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea is CCNC(=O)N(Cc1cnc(S(=O)(=O)Cc2ccccc2F)n1C[C@H]1CCCO1)C1CC1.
What is the InChIKey of 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea?
The InChIKey is WYBYZXRHTOOVPU-LJQANCHMSA-N. The full InChI is InChI=1S/C22H29FN4O4S/c1-2-24-21(28)26(17-9-10-17)13-18-12-25-22(27(18)14-19-7-5-11-31-19)32(29,30)15-16-6-3-4-8-20(16)23/h3-4,6,8,12,17,19H,2,5,7,9-11,13-15H2,1H3,(H,24,28)/t19-/m1/s1.
What are the key properties of 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea?
1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea has a molecular weight of 464.56 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-ethyl-1-[[2-[(2-fluorophenyl)methylsulfonyl]-3-[[(2R)-oxolan-2-yl]methyl]imidazol-4-yl]methyl]urea is sourced from PubChem (CID 93147298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).