(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C20H24ClN7O2S3 — CID 118424794

IUPAC(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1nsc(C2CCN(c3nccc4c(Cl)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)CC2)n1
InChIInChI=1S/C20H24ClN7O2S3/c1-11-24-18(32-26-11)12-5-8-28(9-6-12)17-15-13(4-7-23-17)14(21)16(31-15)20(2)10-33(29,30)27(3)19(22)25-20/h4,7,12H,5-6,8-10H2,1-3H3,(H2,22,25)/t20-/m0/s1
InChIKeyVJERMIPRJPUJHG-FQEVSTJZSA-N
MW526.11 g/mol
LogP3.30
Rot. Bonds3

About (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 118424794) has the molecular formula C20H24ClN7O2S3 and a molecular weight of 526.11 g/mol. Its IUPAC name is (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID118424794
Molecular FormulaC20H24ClN7O2S3
Molecular Weight526.11 g/mol
Exact Mass525.08
IUPAC Name(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCc1nsc(C2CCN(c3nccc4c(Cl)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)CC2)n1
InChIInChI=1S/C20H24ClN7O2S3/c1-11-24-18(32-26-11)12-5-8-28(9-6-12)17-15-13(4-7-23-17)14(21)16(31-15)20(2)10-33(29,30)27(3)19(22)25-20/h4,7,12H,5-6,8-10H2,1-3H3,(H2,22,25)/t20-/m0/s1
InChIKeyVJERMIPRJPUJHG-FQEVSTJZSA-N
XLogP3.30
TPSA117.67 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.11
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-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-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 118424794) is (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-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-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is Cc1nsc(C2CCN(c3nccc4c(Cl)c([C@]5(C)CS(=O)(=O)N(C)C(N)=N5)sc34)CC2)n1.
What is the InChIKey of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is VJERMIPRJPUJHG-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24ClN7O2S3/c1-11-24-18(32-26-11)12-5-8-28(9-6-12)17-15-13(4-7-23-17)14(21)16(31-15)20(2)10-33(29,30)27(3)19(22)25-20/h4,7,12H,5-6,8-10H2,1-3H3,(H2,22,25)/t20-/m0/s1.
What are the key properties of (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
(5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 526.11 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[3-chloro-7-[4-(3-methyl-1,2,4-thiadiazol-5-yl)piperidin-1-yl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 118424794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).