(5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C19H19FN6O3S2 — CID 74222958

IUPAC(5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H19FN6O3S2/c1-19(9-31(27,28)26(2)18(21)24-19)15-12(20)8-14(30-15)11-5-6-22-13(7-11)17-23-16(25-29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,24)/t19-/m0/s1
InChIKeyRRLFWRMMWTVJOL-IBGZPJMESA-N
MW462.53 g/mol
LogP2.68
Rot. Bonds4

About (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222958) has the molecular formula C19H19FN6O3S2 and a molecular weight of 462.53 g/mol. Its IUPAC name is (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222958
Molecular FormulaC19H19FN6O3S2
Molecular Weight462.53 g/mol
Exact Mass462.09
IUPAC Name(5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C19H19FN6O3S2/c1-19(9-31(27,28)26(2)18(21)24-19)15-12(20)8-14(30-15)11-5-6-22-13(7-11)17-23-16(25-29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,24)/t19-/m0/s1
InChIKeyRRLFWRMMWTVJOL-IBGZPJMESA-N
XLogP2.68
TPSA127.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222958) is (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-c4nc(C5CC5)no4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is RRLFWRMMWTVJOL-IBGZPJMESA-N. The full InChI is InChI=1S/C19H19FN6O3S2/c1-19(9-31(27,28)26(2)18(21)24-19)15-12(20)8-14(30-15)11-5-6-22-13(7-11)17-23-16(25-29-17)10-3-4-10/h5-8,10H,3-4,9H2,1-2H3,(H2,21,24)/t19-/m0/s1.
What are the key properties of (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 462.53 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]-3-fluorothiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).