(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine

C21H21F2N3O3S — CID 131953978

IUPAC(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1nc2cc(C[C@]3(C)C(N)=N[C@](C)(c4cc(F)ccc4F)CS3(=O)=O)ccc2o1
InChIInChI=1S/C21H21F2N3O3S/c1-12-25-17-8-13(4-7-18(17)29-12)10-21(3)19(24)26-20(2,11-30(21,27)28)15-9-14(22)5-6-16(15)23/h4-9H,10-11H2,1-3H3,(H2,24,26)/t20-,21+/m0/s1
InChIKeyZAAADZOILKRDRH-LEWJYISDSA-N
MW433.48 g/mol
LogP3.42
Rot. Bonds3

About (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine

(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 131953978) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID131953978
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1nc2cc(C[C@]3(C)C(N)=N[C@](C)(c4cc(F)ccc4F)CS3(=O)=O)ccc2o1
InChIInChI=1S/C21H21F2N3O3S/c1-12-25-17-8-13(4-7-18(17)29-12)10-21(3)19(24)26-20(2,11-30(21,27)28)15-9-14(22)5-6-16(15)23/h4-9H,10-11H2,1-3H3,(H2,24,26)/t20-,21+/m0/s1
InChIKeyZAAADZOILKRDRH-LEWJYISDSA-N
XLogP3.42
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 131953978) is (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine is Cc1nc2cc(C[C@]3(C)C(N)=N[C@](C)(c4cc(F)ccc4F)CS3(=O)=O)ccc2o1.
What is the InChIKey of (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is ZAAADZOILKRDRH-LEWJYISDSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-12-25-17-8-13(4-7-18(17)29-12)10-21(3)19(24)26-20(2,11-30(21,27)28)15-9-14(22)5-6-16(15)23/h4-9H,10-11H2,1-3H3,(H2,24,26)/t20-,21+/m0/s1.
What are the key properties of (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 433.48 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-(2,5-difluorophenyl)-3,6-dimethyl-6-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 131953978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).