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

C20H21ClN4O4S2 — CID 90138924

IUPAC(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1ccc(-c2nnc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)s3)o2)cc1
InChIInChI=1S/C20H21ClN4O4S2/c1-19(2)18(22)23-20(3,10-31(19,26)27)15-13(21)9-14(30-15)17-25-24-16(29-17)11-5-7-12(28-4)8-6-11/h5-9H,10H2,1-4H3,(H2,22,23)/t20-/m0/s1
InChIKeyJUKYFIZDFKJKSL-FQEVSTJZSA-N
MW481.00 g/mol
LogP3.91
Rot. Bonds4

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

(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (PubChem CID 90138924) has the molecular formula C20H21ClN4O4S2 and a molecular weight of 481.00 g/mol. Its IUPAC name is (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine.

Molecular Properties

Compound Name(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
PubChem CID90138924
Molecular FormulaC20H21ClN4O4S2
Molecular Weight481.00 g/mol
Exact Mass480.07
IUPAC Name(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine
SMILESCOc1ccc(-c2nnc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)s3)o2)cc1
InChIInChI=1S/C20H21ClN4O4S2/c1-19(2)18(22)23-20(3,10-31(19,26)27)15-13(21)9-14(30-15)17-25-24-16(29-17)11-5-7-12(28-4)8-6-11/h5-9H,10H2,1-4H3,(H2,22,23)/t20-/m0/s1
InChIKeyJUKYFIZDFKJKSL-FQEVSTJZSA-N
XLogP3.91
TPSA120.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.00
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-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-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The IUPAC name of (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine (CID 90138924) is (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]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-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The canonical SMILES for (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is COc1ccc(-c2nnc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)C(C)(C)C(N)=N4)s3)o2)cc1.
What is the InChIKey of (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
The InChIKey is JUKYFIZDFKJKSL-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21ClN4O4S2/c1-19(2)18(22)23-20(3,10-31(19,26)27)15-13(21)9-14(30-15)17-25-24-16(29-17)11-5-7-12(28-4)8-6-11/h5-9H,10H2,1-4H3,(H2,22,23)/t20-/m0/s1.
What are the key properties of (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine?
(3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine has a molecular weight of 481.00 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-chloro-5-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-amine is sourced from PubChem (CID 90138924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).