(3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C20H20FN3O3S2 — CID 89095236

IUPAC(3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(-c3cc(F)cc(-c4cnco4)c3)cs2)CS1(=O)=O
InChIInChI=1S/C20H20FN3O3S2/c1-19(2)18(22)24-20(3,10-29(19,25)26)17-7-14(9-28-17)12-4-13(6-15(21)5-12)16-8-23-11-27-16/h4-9,11H,10H2,1-3H3,(H2,22,24)/t20-/m0/s1
InChIKeyQHKCSFFXIOUWCT-FQEVSTJZSA-N
MW433.53 g/mol
LogP3.99
Rot. Bonds3

About (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095236) has the molecular formula C20H20FN3O3S2 and a molecular weight of 433.53 g/mol. Its IUPAC name is (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095236
Molecular FormulaC20H20FN3O3S2
Molecular Weight433.53 g/mol
Exact Mass433.09
IUPAC Name(3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(-c3cc(F)cc(-c4cnco4)c3)cs2)CS1(=O)=O
InChIInChI=1S/C20H20FN3O3S2/c1-19(2)18(22)24-20(3,10-29(19,25)26)17-7-14(9-28-17)12-4-13(6-15(21)5-12)16-8-23-11-27-16/h4-9,11H,10H2,1-3H3,(H2,22,24)/t20-/m0/s1
InChIKeyQHKCSFFXIOUWCT-FQEVSTJZSA-N
XLogP3.99
TPSA98.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Related Compounds

(5S)-5-[3-fluoro-5-[3-(1,3-oxazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222422
(3S)-3-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 66562469
(5S)-5-[3-chloro-5-[3-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222503
(5S)-5-[3-fluoro-5-[3-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222504
(5S)-5-[3-fluoro-5-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222597
(5S)-5-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222598
(5S)-5-[3-fluoro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222679
(5S)-5-[3-fluoro-5-[2-(1,3-oxazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222959
(3S)-3-[3-chloro-5-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095101
(3S)-3-[3-chloro-5-[2-(4-fluorophenyl)-1,3-oxazol-5-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 89095110
(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424751
(5S)-5-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424752

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095236) is (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(-c3cc(F)cc(-c4cnco4)c3)cs2)CS1(=O)=O.
What is the InChIKey of (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is QHKCSFFXIOUWCT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H20FN3O3S2/c1-19(2)18(22)24-20(3,10-29(19,25)26)17-7-14(9-28-17)12-4-13(6-15(21)5-12)16-8-23-11-27-16/h4-9,11H,10H2,1-3H3,(H2,22,24)/t20-/m0/s1.
What are the key properties of (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 433.53 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-[3-fluoro-5-(1,3-oxazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).