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

C17H17FN6O2S2 — CID 74221921

IUPAC(5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccnc(-n4cccn4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C17H17FN6O2S2/c1-17(10-28(25,26)23(2)16(19)22-17)15-12(18)9-13(27-15)11-4-6-20-14(8-11)24-7-3-5-21-24/h3-9H,10H2,1-2H3,(H2,19,22)/t17-/m0/s1
InChIKeyBQNANWZRKIEKGN-KRWDZBQOSA-N
MW420.50 g/mol
LogP1.94
Rot. Bonds3

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

(5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74221921) has the molecular formula C17H17FN6O2S2 and a molecular weight of 420.50 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74221921
Molecular FormulaC17H17FN6O2S2
Molecular Weight420.50 g/mol
Exact Mass420.08
IUPAC Name(5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3ccnc(-n4cccn4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C17H17FN6O2S2/c1-17(10-28(25,26)23(2)16(19)22-17)15-12(18)9-13(27-15)11-4-6-20-14(8-11)24-7-3-5-21-24/h3-9H,10H2,1-2H3,(H2,19,22)/t17-/m0/s1
InChIKeyBQNANWZRKIEKGN-KRWDZBQOSA-N
XLogP1.94
TPSA106.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-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-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74221921) is (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-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-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3ccnc(-n4cccn4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is BQNANWZRKIEKGN-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H17FN6O2S2/c1-17(10-28(25,26)23(2)16(19)22-17)15-12(18)9-13(27-15)11-4-6-20-14(8-11)24-7-3-5-21-24/h3-9H,10H2,1-2H3,(H2,19,22)/t17-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 420.50 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-5-(2-pyrazol-1-yl-4-pyridinyl)thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74221921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).