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

C18H18FN5O2S2 — CID 74222419

IUPAC(5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H18FN5O2S2/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/h3-9H,10H2,1-2H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyALLQDJUUDNKGPW-SFHVURJKSA-N
MW419.51 g/mol
LogP2.75
Rot. Bonds3

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

(5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222419) has the molecular formula C18H18FN5O2S2 and a molecular weight of 419.51 g/mol. Its IUPAC name is (5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]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-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222419
Molecular FormulaC18H18FN5O2S2
Molecular Weight419.51 g/mol
Exact Mass419.09
IUPAC Name(5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1(=O)=O
InChIInChI=1S/C18H18FN5O2S2/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/h3-9H,10H2,1-2H3,(H2,20,22)(H,21,23)/t18-/m0/s1
InChIKeyALLQDJUUDNKGPW-SFHVURJKSA-N
XLogP2.75
TPSA104.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

1-({2-Methyl-5-[5-(trifluoromethyl)-1H-pyrazol-3-YL]thiophen-3-YL}sulfonyl)-4-phenyl-1,2,3,6-tetrahydropyridine
CID 46396422
5-(1H-pyrazol-5-yl)-N-(2,4,6-trimethylphenyl)thiophene-2-sulfonamide
CID 53083828
pyrazole 3-[5-(3-Methanesulfonyl-phenyl)-thiophen-2-yl]-5-trifluoromethyl-1H-pyrazole
CID 68656452
5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
CID 123658280
1-[2-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]ethylsulfonyl]-1,2-dimethylguanidine
CID 134480270
(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
5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2-methyl-1-oxo-5,6-dihydro-1,2,4-thiadiazin-3-amine
CID 144610299
(6E)-4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-6-[1-(4-methylthiophen-2-yl)ethylidene]cyclohexa-2,4-dien-1-imine
CID 163887521
N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylthiophene-2-sulfonamide
CID 47069120
N-(3-fluoro-4-methylphenyl)-5-(1H-pyrazol-5-yl)thiophene-2-sulfonamide
CID 53083839
N-(4-fluoro-2-methylphenyl)-5-(1H-pyrazol-5-yl)thiophene-2-sulfonamide
CID 53083845
N-[3-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]propyl]-N-methylthiophene-2-sulfonamide
CID 55766512

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]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-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222419) is (5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]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-[3-(1H-pyrazol-5-yl)phenyl]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-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3cccc(-c4ccn[nH]4)c3)cc2F)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is ALLQDJUUDNKGPW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18FN5O2S2/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/h3-9H,10H2,1-2H3,(H2,20,22)(H,21,23)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-fluoro-5-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 419.51 g/mol, XLogP of 2.75, 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-[3-(1H-pyrazol-5-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).