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

C23H20F3N9O4S — CID 118961254

IUPAC(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C23H20F3N9O4S/c1-10-14(23(24,25)26)5-13(6-27-10)20-31-15(8-40-20)30-19(36)11(2)35-9-28-18-17(35)21(37)34(22(38)33(18)4)7-16-29-12(3)32-39-16/h5-6,8-9,11H,7H2,1-4H3,(H,30,36)/t11-/m0/s1
InChIKeyFZUQJWZIMPYVJN-NSHDSACASA-N
MW575.53 g/mol
LogP2.68
Rot. Bonds6

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

(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (PubChem CID 118961254) has the molecular formula C23H20F3N9O4S and a molecular weight of 575.53 g/mol. Its IUPAC name is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
PubChem CID118961254
Molecular FormulaC23H20F3N9O4S
Molecular Weight575.53 g/mol
Exact Mass575.13
IUPAC Name(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide
SMILESCc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)n1
InChIInChI=1S/C23H20F3N9O4S/c1-10-14(23(24,25)26)5-13(6-27-10)20-31-15(8-40-20)30-19(36)11(2)35-9-28-18-17(35)21(37)34(22(38)33(18)4)7-16-29-12(3)32-39-16/h5-6,8-9,11H,7H2,1-4H3,(H,30,36)/t11-/m0/s1
InChIKeyFZUQJWZIMPYVJN-NSHDSACASA-N
XLogP2.68
TPSA155.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.53
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The IUPAC name of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide (CID 118961254) is (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide.
What is the SMILES notation for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The canonical SMILES for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is Cc1noc(Cn2c(=O)c3c(ncn3[C@@H](C)C(=O)Nc3csc(-c4cnc(C)c(C(F)(F)F)c4)n3)n(C)c2=O)n1.
What is the InChIKey of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
The InChIKey is FZUQJWZIMPYVJN-NSHDSACASA-N. The full InChI is InChI=1S/C23H20F3N9O4S/c1-10-14(23(24,25)26)5-13(6-27-10)20-31-15(8-40-20)30-19(36)11(2)35-9-28-18-17(35)21(37)34(22(38)33(18)4)7-16-29-12(3)32-39-16/h5-6,8-9,11H,7H2,1-4H3,(H,30,36)/t11-/m0/s1.
What are the key properties of (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide?
(2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide has a molecular weight of 575.53 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2,6-dioxopurin-7-yl]-N-[2-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]-1,3-thiazol-4-yl]propanamide is sourced from PubChem (CID 118961254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).