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

C22H18F3N9O4S — CID 118961371

IUPAC2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C22H18F3N9O4S/c1-10-4-12(5-26-17(10)22(23,24)25)19-30-13(8-39-19)29-14(35)6-33-9-27-18-16(33)20(36)34(21(37)32(18)3)7-15-28-11(2)31-38-15/h4-5,8-9H,6-7H2,1-3H3,(H,29,35)
InChIKeyHNSCERNLYMZCPA-UHFFFAOYSA-N
MW561.51 g/mol
LogP2.12
Rot. Bonds6

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

2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (PubChem CID 118961371) has the molecular formula C22H18F3N9O4S and a molecular weight of 561.51 g/mol. Its IUPAC name is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
PubChem CID118961371
Molecular FormulaC22H18F3N9O4S
Molecular Weight561.51 g/mol
Exact Mass561.12
IUPAC Name2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C22H18F3N9O4S/c1-10-4-12(5-26-17(10)22(23,24)25)19-30-13(8-39-19)29-14(35)6-33-9-27-18-16(33)20(36)34(21(37)32(18)3)7-15-28-11(2)31-38-15/h4-5,8-9H,6-7H2,1-3H3,(H,29,35)
InChIKeyHNSCERNLYMZCPA-UHFFFAOYSA-N
XLogP2.12
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The IUPAC name of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide (CID 118961371) is 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide.
What is the SMILES notation for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The canonical SMILES for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is Cc1noc(Cn2c(=O)c3c(ncn3CC(=O)Nc3csc(-c4cnc(C(F)(F)F)c(C)c4)n3)n(C)c2=O)n1.
What is the InChIKey of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
The InChIKey is HNSCERNLYMZCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N9O4S/c1-10-4-12(5-26-17(10)22(23,24)25)19-30-13(8-39-19)29-14(35)6-33-9-27-18-16(33)20(36)34(21(37)32(18)3)7-15-28-11(2)31-38-15/h4-5,8-9H,6-7H2,1-3H3,(H,29,35).
What are the key properties of 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide?
2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide has a molecular weight of 561.51 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[5-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 118961371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).