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

C18H20FN5O2S2 — CID 134480489

IUPAC(5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(C3C=CC=C(c4ccn[nH]4)C3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H20FN5O2S2/c1-18(10-28(25,26)24(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-23-14/h3-7,9,12H,8,10H2,1-2H3,(H2,20,22)(H,21,23)/t12?,18-/m0/s1
InChIKeyHMQLLOVWQFGWPO-ZJFPTPTDSA-N
MW421.52 g/mol
LogP2.54
Rot. Bonds3

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

(5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 134480489) has the molecular formula C18H20FN5O2S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]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-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID134480489
Molecular FormulaC18H20FN5O2S2
Molecular Weight421.52 g/mol
Exact Mass421.10
IUPAC Name(5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(C3C=CC=C(c4ccn[nH]4)C3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H20FN5O2S2/c1-18(10-28(25,26)24(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-23-14/h3-7,9,12H,8,10H2,1-2H3,(H2,20,22)(H,21,23)/t12?,18-/m0/s1
InChIKeyHMQLLOVWQFGWPO-ZJFPTPTDSA-N
XLogP2.54
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]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-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]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-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 134480489) is (5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-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-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]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-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(C3C=CC=C(c4ccn[nH]4)C3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is HMQLLOVWQFGWPO-ZJFPTPTDSA-N. The full InChI is InChI=1S/C18H20FN5O2S2/c1-18(10-28(25,26)24(2)17(20)22-18)16-13(19)9-15(27-16)12-5-3-4-11(8-12)14-6-7-21-23-14/h3-7,9,12H,8,10H2,1-2H3,(H2,20,22)(H,21,23)/t12?,18-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 421.52 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-fluoro-5-[5-(1H-pyrazol-5-yl)cyclohexa-2,4-dien-1-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 134480489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).