N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide

C20H18F3N3O4S — CID 137462552

IUPACN-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ncc(C2CCOCC2)c2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12
InChIInChI=1S/C20H18F3N3O4S/c1-28-18-15-16(14(10-24-18)11-6-8-29-9-7-11)31-19(25-15)26-17(27)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)
InChIKeySWBIJTQWBAKAIF-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.74
Rot. Bonds5

About N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide

N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 137462552) has the molecular formula C20H18F3N3O4S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide
PubChem CID137462552
Molecular FormulaC20H18F3N3O4S
Molecular Weight453.44 g/mol
Exact Mass453.10
IUPAC NameN-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide
SMILESCOc1ncc(C2CCOCC2)c2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12
InChIInChI=1S/C20H18F3N3O4S/c1-28-18-15-16(14(10-24-18)11-6-8-29-9-7-11)31-19(25-15)26-17(27)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,10-11H,6-9H2,1H3,(H,25,26,27)
InChIKeySWBIJTQWBAKAIF-UHFFFAOYSA-N
XLogP4.74
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide (CID 137462552) is N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide is COc1ncc(C2CCOCC2)c2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12.
What is the InChIKey of N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is SWBIJTQWBAKAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F3N3O4S/c1-28-18-15-16(14(10-24-18)11-6-8-29-9-7-11)31-19(25-15)26-17(27)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,10-11H,6-9H2,1H3,(H,25,26,27).
What are the key properties of N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide?
N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 453.44 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-7-(oxan-4-yl)-[1,3]thiazolo[4,5-c]pyridin-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 137462552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).