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

C17H17N5O3S2 — CID 118424751

IUPAC(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(-c3cncc(-c4cnco4)c3)cs2)CS1(=O)=O
InChIInChI=1S/C17H17N5O3S2/c1-17(9-27(23,24)22(2)16(18)21-17)15-4-13(8-26-15)11-3-12(6-19-5-11)14-7-20-10-25-14/h3-8,10H,9H2,1-2H3,(H2,18,21)/t17-/m0/s1
InChIKeyYNYYSRGLRMOFMG-KRWDZBQOSA-N
MW403.49 g/mol
LogP2.27
Rot. Bonds3

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

(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424751) has the molecular formula C17H17N5O3S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424751
Molecular FormulaC17H17N5O3S2
Molecular Weight403.49 g/mol
Exact Mass403.08
IUPAC Name(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2cc(-c3cncc(-c4cnco4)c3)cs2)CS1(=O)=O
InChIInChI=1S/C17H17N5O3S2/c1-17(9-27(23,24)22(2)16(18)21-17)15-4-13(8-26-15)11-3-12(6-19-5-11)14-7-20-10-25-14/h3-8,10H,9H2,1-2H3,(H2,18,21)/t17-/m0/s1
InChIKeyYNYYSRGLRMOFMG-KRWDZBQOSA-N
XLogP2.27
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-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)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424751) is (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2cc(-c3cncc(-c4cnco4)c3)cs2)CS1(=O)=O.
What is the InChIKey of (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is YNYYSRGLRMOFMG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17N5O3S2/c1-17(9-27(23,24)22(2)16(18)21-17)15-4-13(8-26-15)11-3-12(6-19-5-11)14-7-20-10-25-14/h3-8,10H,9H2,1-2H3,(H2,18,21)/t17-/m0/s1.
What are the key properties of (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 403.49 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2,5-dimethyl-5-[4-[5-(1,3-oxazol-5-yl)-3-pyridinyl]thiophen-2-yl]-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118424751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).