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

C18H18ClN5O3S2 — CID 74222507

IUPAC(5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1nnc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)o1
InChIInChI=1S/C18H18ClN5O3S2/c1-10-22-23-16(27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)21-18/h4-8H,9H2,1-3H3,(H2,20,21)/t18-/m0/s1
InChIKeyUAQNMLNBXRBMEC-SFHVURJKSA-N
MW451.96 g/mol
LogP3.23
Rot. Bonds3

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

(5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 74222507) has the molecular formula C18H18ClN5O3S2 and a molecular weight of 451.96 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-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-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID74222507
Molecular FormulaC18H18ClN5O3S2
Molecular Weight451.96 g/mol
Exact Mass451.05
IUPAC Name(5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1nnc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)o1
InChIInChI=1S/C18H18ClN5O3S2/c1-10-22-23-16(27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)21-18/h4-8H,9H2,1-3H3,(H2,20,21)/t18-/m0/s1
InChIKeyUAQNMLNBXRBMEC-SFHVURJKSA-N
XLogP3.23
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.96
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]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-[3-(5-methyl-1,3,4-oxadiazol-2-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-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 74222507) is (5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-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-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-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-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is Cc1nnc(-c2cccc(-c3cc(Cl)c([C@]4(C)CS(=O)(=O)N(C)C(N)=N4)s3)c2)o1.
What is the InChIKey of (5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is UAQNMLNBXRBMEC-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18ClN5O3S2/c1-10-22-23-16(27-10)12-6-4-5-11(7-12)14-8-13(19)15(28-14)18(2)9-29(25,26)24(3)17(20)21-18/h4-8H,9H2,1-3H3,(H2,20,21)/t18-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 451.96 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-5-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]thiophen-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 74222507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).