(3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

C20H21FN4O3S2 — CID 90137883

IUPAC(3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1noc(-c2cccc(-c3cc(F)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)s3)c2)n1
InChIInChI=1S/C20H21FN4O3S2/c1-11-23-17(28-25-11)13-7-5-6-12(8-13)15-9-14(21)16(29-15)20(4)10-30(26,27)19(2,3)18(22)24-20/h5-9H,10H2,1-4H3,(H2,22,24)/t20-/m0/s1
InChIKeyUXEFOFZBMMHKCN-FQEVSTJZSA-N
MW448.55 g/mol
LogP3.69
Rot. Bonds3

About (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine

(3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 90137883) has the molecular formula C20H21FN4O3S2 and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID90137883
Molecular FormulaC20H21FN4O3S2
Molecular Weight448.55 g/mol
Exact Mass448.10
IUPAC Name(3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCc1noc(-c2cccc(-c3cc(F)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)s3)c2)n1
InChIInChI=1S/C20H21FN4O3S2/c1-11-23-17(28-25-11)13-7-5-6-12(8-13)15-9-14(21)16(29-15)20(4)10-30(26,27)19(2,3)18(22)24-20/h5-9H,10H2,1-4H3,(H2,22,24)/t20-/m0/s1
InChIKeyUXEFOFZBMMHKCN-FQEVSTJZSA-N
XLogP3.69
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

Sew2871
CID 4077460
5-(4-Fluorophenyl)-3-(thiophen-2-yl)-1,2,4-oxadiazole
CID 718718
3-(5-Thiophen-3-yl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 155514389
4-(5-Thiophen-3-yl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 155533454
4-(5-Phenyl-1,2,4-oxadiazol-3-yl)thiophene-2-sulfonamide
CID 155540596
4-(5-Thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzenesulfonamide
CID 155555751
4-(3-Phenyl-1,2,4-oxadiazol-5-yl)thiophene-2-sulfonamide
CID 155555817
3-Phenyl-5-(4-phenyl-5-(trifluoromethyl)thiophen-2-yl)-1,2,4-oxadiazole
CID 2740144
5-(4-Propylphenyl)-3-thiophen-2-yl-1,2,4-oxadiazole
CID 2742670
7-Phenyl-1-(5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl)-heptan-1-one
CID 24951158
2,2,2-Trifluoro-1-(5-(3-m-tolyl-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562608
2,2,2-Trifluoro-1-(5-(3-(3-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)thiophen-2-yl)ethanone
CID 44562609

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 90137883) is (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is Cc1noc(-c2cccc(-c3cc(F)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)s3)c2)n1.
What is the InChIKey of (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is UXEFOFZBMMHKCN-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21FN4O3S2/c1-11-23-17(28-25-11)13-7-5-6-12(8-13)15-9-14(21)16(29-15)20(4)10-30(26,27)19(2,3)18(22)24-20/h5-9H,10H2,1-4H3,(H2,22,24)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 448.55 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-fluoro-5-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 90137883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).