N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C18H11F5N4O3S — CID 90396517

IUPACN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2cnc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)s1
InChIInChI=1S/C18H11F5N4O3S/c1-7-3-11-12(30-18(22,23)29-11)4-9(7)10-5-25-13(6-24-10)27-16(28)14-15(17(19,20)21)26-8(2)31-14/h3-6H,1-2H3,(H,25,27,28)
InChIKeyHHHPYPNACSDOLQ-UHFFFAOYSA-N
MW458.37 g/mol
LogP4.81
Rot. Bonds3

About N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 90396517) has the molecular formula C18H11F5N4O3S and a molecular weight of 458.37 g/mol. Its IUPAC name is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
PubChem CID90396517
Molecular FormulaC18H11F5N4O3S
Molecular Weight458.37 g/mol
Exact Mass458.05
IUPAC NameN-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(C(F)(F)F)c(C(=O)Nc2cnc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)s1
InChIInChI=1S/C18H11F5N4O3S/c1-7-3-11-12(30-18(22,23)29-11)4-9(7)10-5-25-13(6-24-10)27-16(28)14-15(17(19,20)21)26-8(2)31-14/h3-6H,1-2H3,(H,25,27,28)
InChIKeyHHHPYPNACSDOLQ-UHFFFAOYSA-N
XLogP4.81
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 90396517) is N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is Cc1nc(C(F)(F)F)c(C(=O)Nc2cnc(-c3cc4c(cc3C)OC(F)(F)O4)cn2)s1.
What is the InChIKey of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HHHPYPNACSDOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F5N4O3S/c1-7-3-11-12(30-18(22,23)29-11)4-9(7)10-5-25-13(6-24-10)27-16(28)14-15(17(19,20)21)26-8(2)31-14/h3-6H,1-2H3,(H,25,27,28).
What are the key properties of N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?
N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 458.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,2-difluoro-6-methyl-1,3-benzodioxol-5-yl)pyrazin-2-yl]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 90396517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).