(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

C19H19ClN6O3S2 — CID 118424763

IUPAC(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4nnc(C5CC5)o4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H19ClN6O3S2/c1-19(9-31(27,28)26(2)18(21)23-19)15-13(20)6-14(30-15)11-5-12(8-22-7-11)17-25-24-16(29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,23)/t19-/m0/s1
InChIKeyAAXNGXBJBIQTNE-IBGZPJMESA-N
MW478.99 g/mol
LogP3.20
Rot. Bonds4

About (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

(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 (PubChem CID 118424763) has the molecular formula C19H19ClN6O3S2 and a molecular weight of 478.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118424763
Molecular FormulaC19H19ClN6O3S2
Molecular Weight478.99 g/mol
Exact Mass478.06
IUPAC Name(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
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4nnc(C5CC5)o4)c3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C19H19ClN6O3S2/c1-19(9-31(27,28)26(2)18(21)23-19)15-13(20)6-14(30-15)11-5-12(8-22-7-11)17-25-24-16(29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,23)/t19-/m0/s1
InChIKeyAAXNGXBJBIQTNE-IBGZPJMESA-N
XLogP3.20
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.99
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(5S)-5-[3-chloro-5-[5-(1,3-oxazol-2-yl)-3-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 74222423
(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-(1,3-thiazol-5-yl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 73776317
(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-(1-methylpyrazol-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 73776602
(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
(5S)-5-[3-chloro-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 74222596
US9499502, 27bz-b
CID 89095138
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1C(N)=N[C@](C)(c2sc(-c3cncc(-c4nnc(C5CC5)o4)c3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (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?
The InChIKey is AAXNGXBJBIQTNE-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19ClN6O3S2/c1-19(9-31(27,28)26(2)18(21)23-19)15-13(20)6-14(30-15)11-5-12(8-22-7-11)17-25-24-16(29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,23)/t19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 478.99 g/mol, XLogP of 3.20, 4 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-(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 is sourced from PubChem (CID 118424763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).