2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

C20H21FN4O4S — CID 87399281

IUPAC2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(c2c(C=O)cc3c(-c4ncc(C(=O)N(C)C)s4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H21FN4O4S/c1-10-7-25(8-11(2)28-10)17-12(9-26)5-13-16(23-29-18(13)15(17)21)19-22-6-14(30-19)20(27)24(3)4/h5-6,9-11H,7-8H2,1-4H3/t10-,11+
InChIKeyPWZVCJLNEOPQMF-PHIMTYICSA-N
MW432.48 g/mol
LogP3.22
Rot. Bonds4

About 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide

2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 87399281) has the molecular formula C20H21FN4O4S and a molecular weight of 432.48 g/mol. Its IUPAC name is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID87399281
Molecular FormulaC20H21FN4O4S
Molecular Weight432.48 g/mol
Exact Mass432.13
IUPAC Name2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CN(c2c(C=O)cc3c(-c4ncc(C(=O)N(C)C)s4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H21FN4O4S/c1-10-7-25(8-11(2)28-10)17-12(9-26)5-13-16(23-29-18(13)15(17)21)19-22-6-14(30-19)20(27)24(3)4/h5-6,9-11H,7-8H2,1-4H3/t10-,11+
InChIKeyPWZVCJLNEOPQMF-PHIMTYICSA-N
XLogP3.22
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide (CID 87399281) is 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is C[C@@H]1CN(c2c(C=O)cc3c(-c4ncc(C(=O)N(C)C)s4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is PWZVCJLNEOPQMF-PHIMTYICSA-N. The full InChI is InChI=1S/C20H21FN4O4S/c1-10-7-25(8-11(2)28-10)17-12(9-26)5-13-16(23-29-18(13)15(17)21)19-22-6-14(30-19)20(27)24(3)4/h5-6,9-11H,7-8H2,1-4H3/t10-,11+.
What are the key properties of 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide?
2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 432.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-formyl-1,2-benzoxazol-3-yl]-N,N-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 87399281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).