(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

C16H15ClN6O3S2 — CID 118406554

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccncc4)o3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C16H15ClN6O3S2/c1-16(8-28(24,25)23(2)15(18)20-16)12-10(17)7-11(27-12)14-22-21-13(26-14)9-3-5-19-6-4-9/h3-7H,8H2,1-2H3,(H2,18,20)/t16-/m0/s1
InChIKeyTUZPFJIPIZPFOY-INIZCTEOSA-N
MW438.92 g/mol
LogP2.32
Rot. Bonds3

About (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

(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 (PubChem CID 118406554) has the molecular formula C16H15ClN6O3S2 and a molecular weight of 438.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118406554
Molecular FormulaC16H15ClN6O3S2
Molecular Weight438.92 g/mol
Exact Mass438.03
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccncc4)o3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C16H15ClN6O3S2/c1-16(8-28(24,25)23(2)15(18)20-16)12-10(17)7-11(27-12)14-22-21-13(26-14)9-3-5-19-6-4-9/h3-7H,8H2,1-2H3,(H2,18,20)/t16-/m0/s1
InChIKeyTUZPFJIPIZPFOY-INIZCTEOSA-N
XLogP2.32
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(5S)-5-[5-[5-(1,3-benzothiazol-5-yl)-1,3,4-oxadiazol-2-yl]-3-chlorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73775037
(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-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 73776314
(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
(5S)-5-[3-chloro-5-(5-pyrimidin-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 73776458
(5S)-5-[3-chloro-5-(5-pyrimidin-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 73776600
(5S)-5-[3-fluoro-5-[5-(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 74222418
US9499502, 27bp-a
CID 89095120
US9499502, 27bz-b
CID 89095138
US9499502, 27bz-a
CID 89095389

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccncc4)o3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is TUZPFJIPIZPFOY-INIZCTEOSA-N. The full InChI is InChI=1S/C16H15ClN6O3S2/c1-16(8-28(24,25)23(2)15(18)20-16)12-10(17)7-11(27-12)14-22-21-13(26-14)9-3-5-19-6-4-9/h3-7H,8H2,1-2H3,(H2,18,20)/t16-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 438.92 g/mol, XLogP of 2.32, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 118406554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).