5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

C21H17ClFN5O3S2 — CID 123815745

IUPAC5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2sc3c(-c4ccc(-c5cnco5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H17ClFN5O3S2/c1-21(9-33(29,30)28(2)20(24)27-21)19-16(22)13-5-6-26-17(18(13)32-19)12-4-3-11(7-14(12)23)15-8-25-10-31-15/h3-8,10H,9H2,1-2H3,(H2,24,27)
InChIKeyPQCJKIZLGHAAMH-UHFFFAOYSA-N
MW505.98 g/mol
LogP4.22
Rot. Bonds3

About 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine

5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (PubChem CID 123815745) has the molecular formula C21H17ClFN5O3S2 and a molecular weight of 505.98 g/mol. Its IUPAC name is 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
PubChem CID123815745
Molecular FormulaC21H17ClFN5O3S2
Molecular Weight505.98 g/mol
Exact Mass505.04
IUPAC Name5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine
SMILESCN1C(N)=NC(C)(c2sc3c(-c4ccc(-c5cnco5)cc4F)nccc3c2Cl)CS1(=O)=O
InChIInChI=1S/C21H17ClFN5O3S2/c1-21(9-33(29,30)28(2)20(24)27-21)19-16(22)13-5-6-26-17(18(13)32-19)12-4-3-11(7-14(12)23)15-8-25-10-31-15/h3-8,10H,9H2,1-2H3,(H2,24,27)
InChIKeyPQCJKIZLGHAAMH-UHFFFAOYSA-N
XLogP4.22
TPSA114.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.98
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]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 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine (CID 123815745) is 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]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 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine is CN1C(N)=NC(C)(c2sc3c(-c4ccc(-c5cnco5)cc4F)nccc3c2Cl)CS1(=O)=O.
What is the InChIKey of 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is PQCJKIZLGHAAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S2/c1-21(9-33(29,30)28(2)20(24)27-21)19-16(22)13-5-6-26-17(18(13)32-19)12-4-3-11(7-14(12)23)15-8-25-10-31-15/h3-8,10H,9H2,1-2H3,(H2,24,27).
What are the key properties of 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]thieno[2,3-c]pyridin-2-yl]-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-3-amine?
5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]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 505.98 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-7-[2-fluoro-4-(1,3-oxazol-5-yl)phenyl]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 123815745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).