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

C19H20N4O3S2 — CID 89095154

IUPAC(3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(-c3cccc(-c4nnco4)c3)cs2)CS1(=O)=O
InChIInChI=1S/C19H20N4O3S2/c1-18(2)17(20)22-19(3,10-28(18,24)25)15-8-14(9-27-15)12-5-4-6-13(7-12)16-23-21-11-26-16/h4-9,11H,10H2,1-3H3,(H2,20,22)/t19-/m0/s1
InChIKeyRPWIOZZDPSZHDG-IBGZPJMESA-N
MW416.53 g/mol
LogP3.24
Rot. Bonds3

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

(3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 89095154) has the molecular formula C19H20N4O3S2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID89095154
Molecular FormulaC19H20N4O3S2
Molecular Weight416.53 g/mol
Exact Mass416.10
IUPAC Name(3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCC1(C)C(N)=N[C@](C)(c2cc(-c3cccc(-c4nnco4)c3)cs2)CS1(=O)=O
InChIInChI=1S/C19H20N4O3S2/c1-18(2)17(20)22-19(3,10-28(18,24)25)15-8-14(9-27-15)12-5-4-6-13(7-12)16-23-21-11-26-16/h4-9,11H,10H2,1-3H3,(H2,20,22)/t19-/m0/s1
InChIKeyRPWIOZZDPSZHDG-IBGZPJMESA-N
XLogP3.24
TPSA111.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 89095154) is (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine.
What is the SMILES notation for (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is CC1(C)C(N)=N[C@](C)(c2cc(-c3cccc(-c4nnco4)c3)cs2)CS1(=O)=O.
What is the InChIKey of (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is RPWIOZZDPSZHDG-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N4O3S2/c1-18(2)17(20)22-19(3,10-28(18,24)25)15-8-14(9-27-15)12-5-4-6-13(7-12)16-23-21-11-26-16/h4-9,11H,10H2,1-3H3,(H2,20,22)/t19-/m0/s1.
What are the key properties of (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 416.53 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,6,6-trimethyl-3-[4-[3-(1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 89095154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).