1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C16H20FN3O3 — CID 124739703

IUPAC1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCOc1ccc(C2=NO[C@H](CNC(=O)NCC3CC3)C2)cc1F
InChIInChI=1S/C16H20FN3O3/c1-22-15-5-4-11(6-13(15)17)14-7-12(23-20-14)9-19-16(21)18-8-10-2-3-10/h4-6,10,12H,2-3,7-9H2,1H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyTWOXIFZGFILLIK-LBPRGKRZSA-N
MW321.35 g/mol
LogP2.04
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 124739703) has the molecular formula C16H20FN3O3 and a molecular weight of 321.35 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID124739703
Molecular FormulaC16H20FN3O3
Molecular Weight321.35 g/mol
Exact Mass321.15
IUPAC Name1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCOc1ccc(C2=NO[C@H](CNC(=O)NCC3CC3)C2)cc1F
InChIInChI=1S/C16H20FN3O3/c1-22-15-5-4-11(6-13(15)17)14-7-12(23-20-14)9-19-16(21)18-8-10-2-3-10/h4-6,10,12H,2-3,7-9H2,1H3,(H2,18,19,21)/t12-/m0/s1
InChIKeyTWOXIFZGFILLIK-LBPRGKRZSA-N
XLogP2.04
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea with MolForge

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Related Compounds

N-[[(5R)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]thiophene-3-carboxamide
CID 100747615
N-[[3-[4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]-3-fluorophenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 59749473
3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 65096147
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698726
1-[[(5S)-3-(3,4-dimethylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(pyridin-4-ylmethyl)urea
CID 124849123
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
ethane;N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 143585924
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124849146
2-[3-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-fluorophenyl]azetidin-1-yl]acetic acid
CID 18698738
[3-(4-methoxy-3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine;hydrochloride
CID 102555158

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 124739703) is 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is COc1ccc(C2=NO[C@H](CNC(=O)NCC3CC3)C2)cc1F.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is TWOXIFZGFILLIK-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20FN3O3/c1-22-15-5-4-11(6-13(15)17)14-7-12(23-20-14)9-19-16(21)18-8-10-2-3-10/h4-6,10,12H,2-3,7-9H2,1H3,(H2,18,19,21)/t12-/m0/s1.
What are the key properties of 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 321.35 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 124739703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).