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

C18H21FN4O3S — CID 67357170

IUPAC[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCc4nccs4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H21FN4O3S/c1-10-7-23(8-11(2)25-10)16-12(9-24)5-13-17(15(16)19)26-22-18(13)21-6-14-20-3-4-27-14/h3-5,10-11,24H,6-9H2,1-2H3,(H,21,22)/t10-,11+
InChIKeyJMCDVEZNDUZLJR-PHIMTYICSA-N
MW392.46 g/mol
LogP3.14
Rot. Bonds5

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

[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol (PubChem CID 67357170) has the molecular formula C18H21FN4O3S and a molecular weight of 392.46 g/mol. Its IUPAC name is [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol.

Molecular Properties

Compound Name[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
PubChem CID67357170
Molecular FormulaC18H21FN4O3S
Molecular Weight392.46 g/mol
Exact Mass392.13
IUPAC Name[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol
SMILESC[C@@H]1CN(c2c(CO)cc3c(NCc4nccs4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C18H21FN4O3S/c1-10-7-23(8-11(2)25-10)16-12(9-24)5-13-17(15(16)19)26-22-18(13)21-6-14-20-3-4-27-14/h3-5,10-11,24H,6-9H2,1-2H3,(H,21,22)/t10-,11+
InChIKeyJMCDVEZNDUZLJR-PHIMTYICSA-N
XLogP3.14
TPSA83.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The IUPAC name of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol (CID 67357170) is [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol.
What is the SMILES notation for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The canonical SMILES for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol is C[C@@H]1CN(c2c(CO)cc3c(NCc4nccs4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
The InChIKey is JMCDVEZNDUZLJR-PHIMTYICSA-N. The full InChI is InChI=1S/C18H21FN4O3S/c1-10-7-23(8-11(2)25-10)16-12(9-24)5-13-17(15(16)19)26-22-18(13)21-6-14-20-3-4-27-14/h3-5,10-11,24H,6-9H2,1-2H3,(H,21,22)/t10-,11+.
What are the key properties of [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol?
[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol has a molecular weight of 392.46 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1,3-thiazol-2-ylmethylamino)-1,2-benzoxazol-5-yl]methanol is sourced from PubChem (CID 67357170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).