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

C17H17ClN6O2S2 — CID 144610292

IUPAC(5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1noc(-c2cc(-c3cc(Cl)c([C@]4(C)CS(=O)N(C)C(N)=N4)s3)ccn2)n1
InChIInChI=1S/C17H17ClN6O2S2/c1-9-21-15(26-23-9)12-6-10(4-5-20-12)13-7-11(18)14(27-13)17(2)8-28(25)24(3)16(19)22-17/h4-7H,8H2,1-3H3,(H2,19,22)/t17-,28?/m0/s1
InChIKeyKZQOMKWWZFYFQP-FQSKIORSSA-N
MW436.95 g/mol
LogP2.96
Rot. Bonds3

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

(5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 144610292) has the molecular formula C17H17ClN6O2S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID144610292
Molecular FormulaC17H17ClN6O2S2
Molecular Weight436.95 g/mol
Exact Mass436.05
IUPAC Name(5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1noc(-c2cc(-c3cc(Cl)c([C@]4(C)CS(=O)N(C)C(N)=N4)s3)ccn2)n1
InChIInChI=1S/C17H17ClN6O2S2/c1-9-21-15(26-23-9)12-6-10(4-5-20-12)13-7-11(18)14(27-13)17(2)8-28(25)24(3)16(19)22-17/h4-7H,8H2,1-3H3,(H2,19,22)/t17-,28?/m0/s1
InChIKeyKZQOMKWWZFYFQP-FQSKIORSSA-N
XLogP2.96
TPSA110.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-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-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine (CID 144610292) is (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine is Cc1noc(-c2cc(-c3cc(Cl)c([C@]4(C)CS(=O)N(C)C(N)=N4)s3)ccn2)n1.
What is the InChIKey of (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is KZQOMKWWZFYFQP-FQSKIORSSA-N. The full InChI is InChI=1S/C17H17ClN6O2S2/c1-9-21-15(26-23-9)12-6-10(4-5-20-12)13-7-11(18)14(27-13)17(2)8-28(25)24(3)16(19)22-17/h4-7H,8H2,1-3H3,(H2,19,22)/t17-,28?/m0/s1.
What are the key properties of (5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 436.95 g/mol, XLogP of 2.96, 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-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-4-pyridinyl]thiophen-2-yl]-2,5-dimethyl-1-oxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 144610292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).