1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea

C21H28FN5O5 — CID 54642794

IUPAC1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
SMILESCc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1
InChIInChI=1S/C21H28FN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18+/m1/s1
InChIKeyBUIUPYUCSUAFEB-KURKYZTESA-N
MW449.48 g/mol
LogP2.67
Rot. Bonds7

About 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea

1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea (PubChem CID 54642794) has the molecular formula C21H28FN5O5 and a molecular weight of 449.48 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea.

Molecular Properties

Compound Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
PubChem CID54642794
Molecular FormulaC21H28FN5O5
Molecular Weight449.48 g/mol
Exact Mass449.21
IUPAC Name1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea
SMILESCc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1
InChIInChI=1S/C21H28FN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18+/m1/s1
InChIKeyBUIUPYUCSUAFEB-KURKYZTESA-N
XLogP2.67
TPSA137.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea with MolForge

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Related Compounds

N-[2-[(2R,5R,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclopentanecarboxamide
CID 54645726
N-[2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54639596
1-(3-fluorophenyl)-3-[(2R,3R,6R)-2-(hydroxymethyl)-6-[2-[(2-methylphenyl)sulfonylamino]ethyl]oxan-3-yl]urea
CID 54642527
1-[(2S,3R,6R)-6-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-(3-fluorophenyl)urea
CID 54638549
1-[(2R,3S,6S)-6-[2-[(3-fluorophenyl)sulfonylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-3-phenylurea
CID 54642398
N-(cyclohexylmethyl)-2-[(2R,5S,6S)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644952
N-(cyclohexylmethyl)-2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54644951
2-fluoro-N-[2-[(2R,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644413
N-[2-[(2S,5R,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]oxane-4-carboxamide
CID 54640238
N-[(3,4-dichlorophenyl)methyl]-2-[(2S,5S,6S)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641134
N-[(3,4-dichlorophenyl)methyl]-2-[(2R,5S,6R)-5-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]acetamide
CID 54641130
N-[2-[(2S,5S,6S)-5-[(3-chlorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]cyclobutanecarboxamide
CID 54645284

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The IUPAC name of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea (CID 54642794) is 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea.
What is the SMILES notation for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The canonical SMILES for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea is Cc1noc(C)c1NC(=O)NCC[C@H]1CC[C@@H](NC(=O)Nc2cccc(F)c2)[C@H](CO)O1.
What is the InChIKey of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
The InChIKey is BUIUPYUCSUAFEB-KURKYZTESA-N. The full InChI is InChI=1S/C21H28FN5O5/c1-12-19(13(2)32-27-12)26-20(29)23-9-8-16-6-7-17(18(11-28)31-16)25-21(30)24-15-5-3-4-14(22)10-15/h3-5,10,16-18,28H,6-9,11H2,1-2H3,(H2,23,26,29)(H2,24,25,30)/t16-,17-,18+/m1/s1.
What are the key properties of 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea?
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea has a molecular weight of 449.48 g/mol, XLogP of 2.67, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[2-[(2R,5R,6R)-5-[(3-fluorophenyl)carbamoylamino]-6-(hydroxymethyl)oxan-2-yl]ethyl]urea is sourced from PubChem (CID 54642794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).