propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate

C27H26N4O5S — CID 2240079

IUPACpropyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(CCC)cc(=O)n23)cc1
InChIInChI=1S/C27H26N4O5S/c1-3-8-20-16-21(32)31-22(23(37-27(31)30-20)25(34)29-18-9-6-5-7-10-18)24(33)28-19-13-11-17(12-14-19)26(35)36-15-4-2/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyXHWCTYWUTDCVTI-UHFFFAOYSA-N
MW518.60 g/mol
LogP4.78
Rot. Bonds9

About propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate

propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate (PubChem CID 2240079) has the molecular formula C27H26N4O5S and a molecular weight of 518.60 g/mol. Its IUPAC name is propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
PubChem CID2240079
Molecular FormulaC27H26N4O5S
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Namepropyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(CCC)cc(=O)n23)cc1
InChIInChI=1S/C27H26N4O5S/c1-3-8-20-16-21(32)31-22(23(37-27(31)30-20)25(34)29-18-9-6-5-7-10-18)24(33)28-19-13-11-17(12-14-19)26(35)36-15-4-2/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,28,33)(H,29,34)
InChIKeyXHWCTYWUTDCVTI-UHFFFAOYSA-N
XLogP4.78
TPSA118.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1426173
ethyl 3-[[2-[(3,5-dichlorophenyl)carbamoyl]-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate
CID 1426159
3-N-(2,5-dimethoxyphenyl)-5-oxo-2-N-phenyl-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426133
2-N-(2,3-dimethylphenyl)-3-N-(3-methylphenyl)-5-oxo-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426101
7-methyl-3-N-(4-methylphenyl)-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426222
3-N-(4-bromophenyl)-7-methyl-5-oxo-2-N-phenyl-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 1426218
methyl 4-[[3-[(3-chloro-4-methylphenyl)carbamoyl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2-carbonyl]amino]benzoate
CID 1426191
butyl 4-[(3-methyl-6-phenylimidazo[2,1-b][1,3]thiazole-2-carbonyl)amino]benzoate
CID 19164146
propyl 4-[(5-methyl-1-phenylpyrazole-3-carbonyl)amino]benzoate
CID 55755392
(5-oxo-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(4-fluorobenzoyl)amino]benzoate
CID 46343640
2-N-(4-chlorophenyl)-7-methyl-3-N-(3-methylphenyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-2,3-dicarboxamide
CID 2241925
propyl 4-[(1-benzyl-6-oxopyridazine-3-carbonyl)amino]benzoate
CID 24677548

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate (CID 2240079) is propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2c(C(=O)Nc3ccccc3)sc3nc(CCC)cc(=O)n23)cc1.
What is the InChIKey of propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
The InChIKey is XHWCTYWUTDCVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O5S/c1-3-8-20-16-21(32)31-22(23(37-27(31)30-20)25(34)29-18-9-6-5-7-10-18)24(33)28-19-13-11-17(12-14-19)26(35)36-15-4-2/h5-7,9-14,16H,3-4,8,15H2,1-2H3,(H,28,33)(H,29,34).
What are the key properties of propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate?
propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate has a molecular weight of 518.60 g/mol, XLogP of 4.78, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[5-oxo-2-(phenylcarbamoyl)-7-propyl-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 2240079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).