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

C21H14F3N3O3S — CID 137462539

IUPACN-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide
SMILESCOc1ncc(-c2ccccc2)c2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12
InChIInChI=1S/C21H14F3N3O3S/c1-29-19-16-17(15(11-25-19)12-5-3-2-4-6-12)31-20(26-16)27-18(28)13-7-9-14(10-8-13)30-21(22,23)24/h2-11H,1H3,(H,26,27,28)
InChIKeyPYDBSTDYFSRCKP-UHFFFAOYSA-N
MW445.42 g/mol
LogP5.52
Rot. Bonds5

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

N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide (PubChem CID 137462539) has the molecular formula C21H14F3N3O3S and a molecular weight of 445.42 g/mol. Its IUPAC name is N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide
PubChem CID137462539
Molecular FormulaC21H14F3N3O3S
Molecular Weight445.42 g/mol
Exact Mass445.07
IUPAC NameN-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide
SMILESCOc1ncc(-c2ccccc2)c2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12
InChIInChI=1S/C21H14F3N3O3S/c1-29-19-16-17(15(11-25-19)12-5-3-2-4-6-12)31-20(26-16)27-18(28)13-7-9-14(10-8-13)30-21(22,23)24/h2-11H,1H3,(H,26,27,28)
InChIKeyPYDBSTDYFSRCKP-UHFFFAOYSA-N
XLogP5.52
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.42
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide (CID 137462539) is N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide is COc1ncc(-c2ccccc2)c2sc(NC(=O)c3ccc(OC(F)(F)F)cc3)nc12.
What is the InChIKey of N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide?
The InChIKey is PYDBSTDYFSRCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3S/c1-29-19-16-17(15(11-25-19)12-5-3-2-4-6-12)31-20(26-16)27-18(28)13-7-9-14(10-8-13)30-21(22,23)24/h2-11H,1H3,(H,26,27,28).
What are the key properties of N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide?
N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide has a molecular weight of 445.42 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-7-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 137462539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).