6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide

C20H22FN3O4S — CID 67357219

IUPAC6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)NCc4cccs4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H22FN3O4S/c1-11-8-24(9-12(2)27-11)18-13(10-25)6-15-17(23-28-19(15)16(18)21)20(26)22-7-14-4-3-5-29-14/h3-6,11-12,25H,7-10H2,1-2H3,(H,22,26)/t11-,12+
InChIKeyNJRPJWWOJXVZJE-TXEJJXNPSA-N
MW419.48 g/mol
LogP3.06
Rot. Bonds5

About 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide

6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide (PubChem CID 67357219) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide.

Molecular Properties

Compound Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide
PubChem CID67357219
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide
SMILESC[C@@H]1CN(c2c(CO)cc3c(C(=O)NCc4cccs4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H22FN3O4S/c1-11-8-24(9-12(2)27-11)18-13(10-25)6-15-17(23-28-19(15)16(18)21)20(26)22-7-14-4-3-5-29-14/h3-6,11-12,25H,7-10H2,1-2H3,(H,22,26)/t11-,12+
InChIKeyNJRPJWWOJXVZJE-TXEJJXNPSA-N
XLogP3.06
TPSA87.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide?
The IUPAC name of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide (CID 67357219) is 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide.
What is the SMILES notation for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide?
The canonical SMILES for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide is C[C@@H]1CN(c2c(CO)cc3c(C(=O)NCc4cccs4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide?
The InChIKey is NJRPJWWOJXVZJE-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-11-8-24(9-12(2)27-11)18-13(10-25)6-15-17(23-28-19(15)16(18)21)20(26)22-7-14-4-3-5-29-14/h3-6,11-12,25H,7-10H2,1-2H3,(H,22,26)/t11-,12+.
What are the key properties of 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide?
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide has a molecular weight of 419.48 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N-(thiophen-2-ylmethyl)-1,2-benzoxazole-3-carboxamide is sourced from PubChem (CID 67357219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).