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

C21H27FN4O5 — CID 54638698

IUPACN-[(2S,3S,6R)-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-/m1/s1
InChIKeyVZLRHERICGIZBB-FGTMMUONSA-N
MW434.47 g/mol
LogP2.28
Rot. Bonds7

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

N-[(2S,3S,6R)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide (PubChem CID 54638698) has the molecular formula C21H27FN4O5 and a molecular weight of 434.47 g/mol. Its IUPAC name is N-[(2S,3S,6R)-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,6R)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide
PubChem CID54638698
Molecular FormulaC21H27FN4O5
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC NameN-[(2S,3S,6R)-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-/m1/s1
InChIKeyVZLRHERICGIZBB-FGTMMUONSA-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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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,6R)-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,6R)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide (CID 54638698) is N-[(2S,3S,6R)-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,6R)-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,6R)-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,6R)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide?
The InChIKey is VZLRHERICGIZBB-FGTMMUONSA-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-/m1/s1.
What are the key properties of N-[(2S,3S,6R)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide?
N-[(2S,3S,6R)-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,6R)-6-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]ethyl]-2-(hydroxymethyl)oxan-3-yl]-4-fluorobenzamide is sourced from PubChem (CID 54638698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).