[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone

C22H25FN4O5S — CID 67432996

IUPAC[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
SMILESC[C@@H]1CN(c2c(CO)cc3c(-c4scnc4C(=O)N4CCOCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C22H25FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-17(25-32-20(15)16(19)23)21-18(24-11-33-21)22(29)26-3-5-30-6-4-26/h7,11-13,28H,3-6,8-10H2,1-2H3/t12-,13+
InChIKeyYTBNKITZLPXQJB-BETUJISGSA-N
MW476.53 g/mol
LogP2.67
Rot. Bonds4

About [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone

[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone (PubChem CID 67432996) has the molecular formula C22H25FN4O5S and a molecular weight of 476.53 g/mol. Its IUPAC name is [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
PubChem CID67432996
Molecular FormulaC22H25FN4O5S
Molecular Weight476.53 g/mol
Exact Mass476.15
IUPAC Name[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone
SMILESC[C@@H]1CN(c2c(CO)cc3c(-c4scnc4C(=O)N4CCOCC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C22H25FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-17(25-32-20(15)16(19)23)21-18(24-11-33-21)22(29)26-3-5-30-6-4-26/h7,11-13,28H,3-6,8-10H2,1-2H3/t12-,13+
InChIKeyYTBNKITZLPXQJB-BETUJISGSA-N
XLogP2.67
TPSA101.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone (CID 67432996) is [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone is C[C@@H]1CN(c2c(CO)cc3c(-c4scnc4C(=O)N4CCOCC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?
The InChIKey is YTBNKITZLPXQJB-BETUJISGSA-N. The full InChI is InChI=1S/C22H25FN4O5S/c1-12-8-27(9-13(2)31-12)19-14(10-28)7-15-17(25-32-20(15)16(19)23)21-18(24-11-33-21)22(29)26-3-5-30-6-4-26/h7,11-13,28H,3-6,8-10H2,1-2H3/t12-,13+.
What are the key properties of [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone?
[5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone has a molecular weight of 476.53 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]-1,3-thiazol-4-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 67432996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).