2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

C18H14F3N7O3S — CID 118961036

IUPAC2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ncc(-c2nc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N7O3S/c1-8-10(18(19,20)21)3-9(4-22-8)16-25-11(6-32-16)24-12(29)5-28-7-23-14-13(28)15(30)26-17(31)27(14)2/h3-4,6-7H,5H2,1-2H3,(H,24,29)(H,26,30,31)
InChIKeyHDDPBXRMXTYZRU-UHFFFAOYSA-N
MW465.42 g/mol
LogP1.91
Rot. Bonds4

About 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide

2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 118961036) has the molecular formula C18H14F3N7O3S and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
PubChem CID118961036
Molecular FormulaC18H14F3N7O3S
Molecular Weight465.42 g/mol
Exact Mass465.08
IUPAC Name2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1ncc(-c2nc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cc1C(F)(F)F
InChIInChI=1S/C18H14F3N7O3S/c1-8-10(18(19,20)21)3-9(4-22-8)16-25-11(6-32-16)24-12(29)5-28-7-23-14-13(28)15(30)26-17(31)27(14)2/h3-4,6-7H,5H2,1-2H3,(H,24,29)(H,26,30,31)
InChIKeyHDDPBXRMXTYZRU-UHFFFAOYSA-N
XLogP1.91
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 118961036) is 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is Cc1ncc(-c2nc(NC(=O)Cn3cnc4c3c(=O)[nH]c(=O)n4C)cs2)cc1C(F)(F)F.
What is the InChIKey of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is HDDPBXRMXTYZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N7O3S/c1-8-10(18(19,20)21)3-9(4-22-8)16-25-11(6-32-16)24-12(29)5-28-7-23-14-13(28)15(30)26-17(31)27(14)2/h3-4,6-7H,5H2,1-2H3,(H,24,29)(H,26,30,31).
What are the key properties of 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 465.42 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-2,6-dioxopurin-7-yl)-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 118961036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).