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

C20H18ClN7O3S2 — CID 118406556

IUPAC(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(-n5cccn5)cc4)o3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H18ClN7O3S2/c1-20(11-33(29,30)27(2)19(22)24-20)16-14(21)10-15(32-16)18-26-25-17(31-18)12-4-6-13(7-5-12)28-9-3-8-23-28/h3-10H,11H2,1-2H3,(H2,22,24)/t20-/m0/s1
InChIKeyMSDKNBBSDUWPBS-FQEVSTJZSA-N
MW504.00 g/mol
LogP3.11
Rot. Bonds4

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

(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118406556) has the molecular formula C20H18ClN7O3S2 and a molecular weight of 504.00 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118406556
Molecular FormulaC20H18ClN7O3S2
Molecular Weight504.00 g/mol
Exact Mass503.06
IUPAC Name(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(-n5cccn5)cc4)o3)cc2Cl)CS1(=O)=O
InChIInChI=1S/C20H18ClN7O3S2/c1-20(11-33(29,30)27(2)19(22)24-20)16-14(21)10-15(32-16)18-26-25-17(31-18)12-4-6-13(7-5-12)28-9-3-8-23-28/h3-10H,11H2,1-2H3,(H2,22,24)/t20-/m0/s1
InChIKeyMSDKNBBSDUWPBS-FQEVSTJZSA-N
XLogP3.11
TPSA132.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-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-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118406556) is (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-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-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=N[C@](C)(c2sc(-c3nnc(-c4ccc(-n5cccn5)cc4)o3)cc2Cl)CS1(=O)=O.
What is the InChIKey of (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is MSDKNBBSDUWPBS-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H18ClN7O3S2/c1-20(11-33(29,30)27(2)19(22)24-20)16-14(21)10-15(32-16)18-26-25-17(31-18)12-4-6-13(7-5-12)28-9-3-8-23-28/h3-10H,11H2,1-2H3,(H2,22,24)/t20-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 504.00 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-[5-(4-pyrazol-1-ylphenyl)-1,3,4-oxadiazol-2-yl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118406556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).