1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea

C18H21FN2O2S — CID 125137586

IUPAC1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN2O2S/c19-14-5-3-13(4-6-14)17-12-15(8-10-23-17)21-18(22)20-9-7-16-2-1-11-24-16/h1-6,11,15,17H,7-10,12H2,(H2,20,21,22)/t15-,17-/m0/s1
InChIKeyYNIDYRRLHZYTJI-RDJZCZTQSA-N
MW348.44 g/mol
LogP3.65
Rot. Bonds5

About 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea

1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea (PubChem CID 125137586) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea.

Molecular Properties

Compound Name1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea
PubChem CID125137586
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea
SMILESO=C(NCCc1cccs1)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1
InChIInChI=1S/C18H21FN2O2S/c19-14-5-3-13(4-6-14)17-12-15(8-10-23-17)21-18(22)20-9-7-16-2-1-11-24-16/h1-6,11,15,17H,7-10,12H2,(H2,20,21,22)/t15-,17-/m0/s1
InChIKeyYNIDYRRLHZYTJI-RDJZCZTQSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-fluorophenyl)ethyl]-3-[(2R,4R)-2-phenyloxan-4-yl]urea
CID 99717246
N-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-N-methyl-3-thiophen-2-ylpropanamide
CID 125137543
1-(oxolan-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 110706626
1-(2,3-dihydro-1H-inden-2-yl)-3-(2-thiophen-2-ylethyl)urea
CID 3496710
4-[[2-(4-fluorophenyl)oxan-4-yl]carbamoylamino]cyclohexane-1-carboxylic acid
CID 122009820
1-[(2R,4S)-2-phenyloxan-4-yl]-3-(2-propan-2-yloxyethyl)urea
CID 99622073
4-(cyclohexylcarbamoylamino)-N-(2-thiophen-2-ylethyl)butanamide
CID 16614679
N-[(2R,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
CID 97353435
1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[(2R,4S)-2-phenyloxan-4-yl]urea
CID 97308509
1-(2-phenyloxan-4-yl)-3-(2-prop-2-ynylsulfanylethyl)urea
CID 75507981
N-[(2S,4R)-2-(4-fluorophenyl)oxan-4-yl]-3-pyrrol-1-ylbenzamide
CID 97353433
N-(4-fluorophenyl)-2-(2-thiophen-2-ylethylcarbamoylamino)acetamide
CID 134000912

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The IUPAC name of 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea (CID 125137586) is 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea.
What is the SMILES notation for 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The canonical SMILES for 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea is O=C(NCCc1cccs1)N[C@H]1CCO[C@H](c2ccc(F)cc2)C1.
What is the InChIKey of 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea?
The InChIKey is YNIDYRRLHZYTJI-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c19-14-5-3-13(4-6-14)17-12-15(8-10-23-17)21-18(22)20-9-7-16-2-1-11-24-16/h1-6,11,15,17H,7-10,12H2,(H2,20,21,22)/t15-,17-/m0/s1.
What are the key properties of 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea?
1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea has a molecular weight of 348.44 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4S)-2-(4-fluorophenyl)oxan-4-yl]-3-(2-thiophen-2-ylethyl)urea is sourced from PubChem (CID 125137586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).