(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

C25H26FN5O3S — CID 126634109

IUPAC(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC/C(=C(F)\C=C(/C)c1cccc(-c2nnco2)c1)[C@]1(C)CS(=O)(=O)[C@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C25H26FN5O3S/c1-16(18-8-7-9-19(13-18)22-31-29-15-34-22)12-20(26)17(2)24(3)14-35(32,33)25(4,23(27)30-24)21-10-5-6-11-28-21/h5-13,15H,14H2,1-4H3,(H2,27,30)/b16-12+,20-17-/t24-,25+/m0/s1
InChIKeyPIKOKYNJMAZDJK-VCCJNGRTSA-N
MW495.58 g/mol
LogP4.24
Rot. Bonds5

About (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 126634109) has the molecular formula C25H26FN5O3S and a molecular weight of 495.58 g/mol. Its IUPAC name is (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
PubChem CID126634109
Molecular FormulaC25H26FN5O3S
Molecular Weight495.58 g/mol
Exact Mass495.17
IUPAC Name(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC/C(=C(F)\C=C(/C)c1cccc(-c2nnco2)c1)[C@]1(C)CS(=O)(=O)[C@](C)(c2ccccn2)C(N)=N1
InChIInChI=1S/C25H26FN5O3S/c1-16(18-8-7-9-19(13-18)22-31-29-15-34-22)12-20(26)17(2)24(3)14-35(32,33)25(4,23(27)30-24)21-10-5-6-11-28-21/h5-13,15H,14H2,1-4H3,(H2,27,30)/b16-12+,20-17-/t24-,25+/m0/s1
InChIKeyPIKOKYNJMAZDJK-VCCJNGRTSA-N
XLogP4.24
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (CID 126634109) is (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is C/C(=C(F)\C=C(/C)c1cccc(-c2nnco2)c1)[C@]1(C)CS(=O)(=O)[C@](C)(c2ccccn2)C(N)=N1.
What is the InChIKey of (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is PIKOKYNJMAZDJK-VCCJNGRTSA-N. The full InChI is InChI=1S/C25H26FN5O3S/c1-16(18-8-7-9-19(13-18)22-31-29-15-34-22)12-20(26)17(2)24(3)14-35(32,33)25(4,23(27)30-24)21-10-5-6-11-28-21/h5-13,15H,14H2,1-4H3,(H2,27,30)/b16-12+,20-17-/t24-,25+/m0/s1.
What are the key properties of (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
(3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 495.58 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[(2Z,4E)-3-fluoro-5-[3-(1,3,4-oxadiazol-2-yl)phenyl]hexa-2,4-dien-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 126634109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).