N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

C20H20FN3O3S — CID 10111660

IUPACN-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCC(C)=CCn1c(=O)c(C)c2sc(C(=O)NCc3ccc(F)cc3)cn2c1=O
InChIInChI=1S/C20H20FN3O3S/c1-12(2)8-9-23-18(26)13(3)19-24(20(23)27)11-16(28-19)17(25)22-10-14-4-6-15(21)7-5-14/h4-8,11H,9-10H2,1-3H3,(H,22,25)
InChIKeyDVCPYNKQFKTEIM-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.87
Rot. Bonds5

About N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide

N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10111660) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
PubChem CID10111660
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCC(C)=CCn1c(=O)c(C)c2sc(C(=O)NCc3ccc(F)cc3)cn2c1=O
InChIInChI=1S/C20H20FN3O3S/c1-12(2)8-9-23-18(26)13(3)19-24(20(23)27)11-16(28-19)17(25)22-10-14-4-6-15(21)7-5-14/h4-8,11H,9-10H2,1-3H3,(H,22,25)
InChIKeyDVCPYNKQFKTEIM-UHFFFAOYSA-N
XLogP2.87
TPSA72.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10111660) is N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is CC(C)=CCn1c(=O)c(C)c2sc(C(=O)NCc3ccc(F)cc3)cn2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The InChIKey is DVCPYNKQFKTEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-12(2)8-9-23-18(26)13(3)19-24(20(23)27)11-16(28-19)17(25)22-10-14-4-6-15(21)7-5-14/h4-8,11H,9-10H2,1-3H3,(H,22,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10111660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).