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

C20H20FN3O3S — CID 10135673

IUPACN-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCC/C=C/Cn1c(=O)c(C)c2sc(C(=O)NCc3ccc(F)cc3)cn2c1=O
InChIInChI=1S/C20H20FN3O3S/c1-3-4-5-10-23-18(26)13(2)19-24(20(23)27)12-16(28-19)17(25)22-11-14-6-8-15(21)9-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)/b5-4+
InChIKeyHGCYYZONTLDZIK-SNAWJCMRSA-N
MW401.46 g/mol
LogP2.87
Rot. Bonds6

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

N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (PubChem CID 10135673) has the molecular formula C20H20FN3O3S and a molecular weight of 401.46 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
PubChem CID10135673
Molecular FormulaC20H20FN3O3S
Molecular Weight401.46 g/mol
Exact Mass401.12
IUPAC NameN-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
SMILESCC/C=C/Cn1c(=O)c(C)c2sc(C(=O)NCc3ccc(F)cc3)cn2c1=O
InChIInChI=1S/C20H20FN3O3S/c1-3-4-5-10-23-18(26)13(2)19-24(20(23)27)12-16(28-19)17(25)22-11-14-6-8-15(21)9-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)/b5-4+
InChIKeyHGCYYZONTLDZIK-SNAWJCMRSA-N
XLogP2.87
TPSA72.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
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'}

Analyze N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoate
CID 58603241
methyl 4-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-2-methylbenzoate;hydrochloride
CID 142851254
[5-[[2-[(4-fluorophenyl)methylcarbamoyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]-1,2-oxazol-3-yl]carbamic acid
CID 142851172
4-[[8-methyl-5,7-dioxo-2-(pyridin-4-ylmethylcarbamoyl)-[1,3]thiazolo[3,2-c]pyrimidin-6-yl]methyl]benzoic acid
CID 10166621
6-[(3-fluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide;hydrochloride
CID 139993857
6-benzyl-8-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide
CID 10224331
8-methyl-6-(3-methylbut-2-enyl)-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
CID 91513365
3-[(E)-but-2-enyl]-N-[(4-methoxyphenyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 59034454
methyl (E)-4-[6-[(4-methoxyphenyl)methylcarbamoyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]but-2-enoate
CID 59034422
6-[(6-fluoroquinolin-2-yl)methyl]-8-methyl-5,7-dioxo-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxylic acid
CID 91286858
1-ethyl-N-[(4-fluorophenyl)methyl]-6-oxopyridine-2-carboxamide
CID 158947897
N-[(4-fluorophenyl)methyl]-2-(hydroxymethyl)-3,4-dimethyl-7-oxothieno[3,2-b]pyridine-6-carboxamide
CID 22574394

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide (CID 10135673) is N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is CC/C=C/Cn1c(=O)c(C)c2sc(C(=O)NCc3ccc(F)cc3)cn2c1=O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
The InChIKey is HGCYYZONTLDZIK-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H20FN3O3S/c1-3-4-5-10-23-18(26)13(2)19-24(20(23)27)12-16(28-19)17(25)22-11-14-6-8-15(21)9-7-14/h4-9,12H,3,10-11H2,1-2H3,(H,22,25)/b5-4+.
What are the key properties of N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide?
N-[(4-fluorophenyl)methyl]-8-methyl-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide has a molecular weight of 401.46 g/mol, XLogP of 2.87, 6 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-5,7-dioxo-6-[(E)-pent-2-enyl]-[1,3]thiazolo[3,2-c]pyrimidine-2-carboxamide is sourced from PubChem (CID 10135673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).