(3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

C23H19ClFN5O3S2 — CID 89095138

IUPAC(3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccccn2)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O
InChIInChI=1S/C23H19ClFN5O3S2/c1-22(12-35(31,32)23(2,21(26)28-22)17-5-3-4-10-27-17)18-15(25)11-16(34-18)20-30-29-19(33-20)13-6-8-14(24)9-7-13/h3-11H,12H2,1-2H3,(H2,26,28)/t22-,23+/m0/s1
InChIKeyGGOREHHGRCHOAI-XZOQPEGZSA-N
MW532.02 g/mol
LogP4.57
Rot. Bonds4

About (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine

(3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (PubChem CID 89095138) has the molecular formula C23H19ClFN5O3S2 and a molecular weight of 532.02 g/mol. Its IUPAC name is (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
PubChem CID89095138
Molecular FormulaC23H19ClFN5O3S2
Molecular Weight532.02 g/mol
Exact Mass531.06
IUPAC Name(3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine
SMILESC[C@@]1(c2ccccn2)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O
InChIInChI=1S/C23H19ClFN5O3S2/c1-22(12-35(31,32)23(2,21(26)28-22)17-5-3-4-10-27-17)18-15(25)11-16(34-18)20-30-29-19(33-20)13-6-8-14(24)9-7-13/h3-11H,12H2,1-2H3,(H2,26,28)/t22-,23+/m0/s1
InChIKeyGGOREHHGRCHOAI-XZOQPEGZSA-N
XLogP4.57
TPSA124.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

(5S)-5-[3-chloro-5-[5-[5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73775039
(5S)-5-[3-chloro-5-(5-pyridin-2-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776018
(5S)-5-[3-chloro-5-(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776164
(5S)-5-[3-chloro-5-(5-pyrazolo[1,5-a]pyridin-3-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776319
US9499502, 27bp-a
CID 89095120
US9499502, 27bz-a
CID 89095389
(3S)-3-[3-fluoro-5-[5-(1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 90137886
US9499502, 27bp-b
CID 90137902
(5S)-5-[3-chloro-5-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406554
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118406556
(5S)-5-[3-chloro-5-[5-fluoro-2-(1,3,4-oxadiazol-2-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424760
(5S)-5-[3-chloro-5-[5-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 118424763

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine (CID 89095138) is (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is C[C@@]1(c2ccccn2)C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(Cl)cc4)o3)cc2F)CS1(=O)=O.
What is the InChIKey of (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
The InChIKey is GGOREHHGRCHOAI-XZOQPEGZSA-N. The full InChI is InChI=1S/C23H19ClFN5O3S2/c1-22(12-35(31,32)23(2,21(26)28-22)17-5-3-4-10-27-17)18-15(25)11-16(34-18)20-30-29-19(33-20)13-6-8-14(24)9-7-13/h3-11H,12H2,1-2H3,(H2,26,28)/t22-,23+/m0/s1.
What are the key properties of (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine?
(3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine has a molecular weight of 532.02 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-3-[5-[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]-3-fluorothiophen-2-yl]-3,6-dimethyl-1,1-dioxo-6-pyridin-2-yl-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).