N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide

C21H27FN4O5 — CID 54638700

IUPACN-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
SMILESCc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1
InChIInChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m0/s1
InChIKeyVZLRHERICGIZBB-OKZBNKHCSA-N
MW434.47 g/mol
LogP2.28
Rot. Bonds7

About N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide

N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide (PubChem CID 54638700) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
PubChem CID54638700
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC NameN-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
SMILESCc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1
InChIInChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m0/s1
InChIKeyVZLRHERICGIZBB-OKZBNKHCSA-N
XLogP2.28
TPSA125.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 52.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-{[(3,5-Dimethylisoxazol-4-YL)amino]carbonyl}-4,4-dimethylpyrrolidin-3-YL{(1S)-1-[1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate
CID 11840909
Ethyl 1-{[(5-methyl-3-phenyl-4-isoxazolyl)amino]carbonyl}-4-piperidinecarboxylate
CID 2813591
2-[(2S,3R,6S)-3-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]-N-(4-phenylphenyl)acetamide
CID 60184518
N-(3-methyl-5-phenyl-1,2-oxazol-4-yl)morpholine-4-carboxamide
CID 2738324
1-[[(2R,3S,6S)-6-[[5-[[benzyl(methyl)amino]methyl]-1,2-oxazol-3-yl]methyl]-3-hydroxyoxan-2-yl]methyl]-3-phenylurea
CID 75366983
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10S,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
CID 54637869
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10S,11S)-13-[(2S)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
CID 54637870
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10R,11S)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
CID 54637871
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[[(10S,11R)-13-[(2R)-1-hydroxypropan-2-yl]-11-methyl-14-oxo-9-oxa-13-azatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl]methyl]-1-methylurea
CID 54637872
N-[(2S,3R,6S)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide
CID 54638694
N-[(2R,3S,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide
CID 54638695
N-[(2S,3R,6R)-6-[2-[[[(3,5-dimethyl-4-isoxazolyl)amino]-oxomethyl]amino]ethyl]-2-(hydroxymethyl)-3-oxanyl]-4-fluorobenzamide
CID 54638696

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide (CID 54638700) is N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide is Cc1noc(C)c1NC(=O)NCC[C@@H]1CC[C@H](NC(=O)c2ccc(F)cc2)[C@@H](CO)O1.
What is the InChIKey of N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide?
The InChIKey is VZLRHERICGIZBB-OKZBNKHCSA-N. The full InChI is InChI=1S/C21H27FN4O5/c1-12-19(13(2)31-26-12)25-21(29)23-10-9-16-7-8-17(18(11-27)30-16)24-20(28)14-3-5-15(22)6-4-14/h3-6,16-18,27H,7-11H2,1-2H3,(H,24,28)(H2,23,25,29)/t16-,17-,18+/m0/s1.
What are the key properties of N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide?
N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide has a molecular weight of 434.47 g/mol, XLogP of 2.28, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,6S)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 54638700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).