ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate

C26H27ClN6O4S — CID 42805028

IUPACethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5ccc(Cl)cc5)n4)c(=O)n23)CC1
InChIInChI=1S/C26H27ClN6O4S/c1-4-37-26(36)31-11-9-30(10-12-31)22(34)14-20-15-38-25-28-17(3)23(24(35)32(20)25)21-13-16(2)33(29-21)19-7-5-18(27)6-8-19/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyVYCHOYKHYIVRRI-UHFFFAOYSA-N
MW555.06 g/mol
LogP3.72
Rot. Bonds5

About ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate

ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate (PubChem CID 42805028) has the molecular formula C26H27ClN6O4S and a molecular weight of 555.06 g/mol. Its IUPAC name is ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate
PubChem CID42805028
Molecular FormulaC26H27ClN6O4S
Molecular Weight555.06 g/mol
Exact Mass554.15
IUPAC Nameethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5ccc(Cl)cc5)n4)c(=O)n23)CC1
InChIInChI=1S/C26H27ClN6O4S/c1-4-37-26(36)31-11-9-30(10-12-31)22(34)14-20-15-38-25-28-17(3)23(24(35)32(20)25)21-13-16(2)33(29-21)19-7-5-18(27)6-8-19/h5-8,13,15H,4,9-12,14H2,1-3H3
InChIKeyVYCHOYKHYIVRRI-UHFFFAOYSA-N
XLogP3.72
TPSA102.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.06
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

6-[1-(3,4-dichlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42667021
6-[1-(2-fluorophenyl)-5-methylpyrazol-3-yl]-7-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 42806376
N-[(2S)-3-methylbutan-2-yl]-2-[7-methyl-6-[5-methyl-1-(4-propan-2-ylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
CID 93125627
ethyl 4-[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]piperazine-1-carboxylate
CID 110373026
2-[6-[1-(2,3-dimethylphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 98426464
ethyl 4-[3-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]propanoyl]piperazine-1-carboxylate
CID 3236650
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-[6-(4-methoxyphenyl)imidazo[2,1-b][1,3]thiazol-3-yl]ethanone
CID 121038670
ethyl 4-[2-[2-(3-chloroanilino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 27377984
ethyl 4-[3-(5-chloro-2-methylanilino)propanoyl]piperazine-1-carboxylate
CID 109029055
ethyl 4-[3-(2,4-dichloroanilino)propanoyl]piperazine-1-carboxylate
CID 109029107
ethyl 4-[2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 110450872
ethyl 4-[2-(2-pyrrol-1-yl-1,3-thiazol-4-yl)acetyl]piperazine-1-carboxylate
CID 71946830

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate (CID 42805028) is ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5ccc(Cl)cc5)n4)c(=O)n23)CC1.
What is the InChIKey of ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is VYCHOYKHYIVRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN6O4S/c1-4-37-26(36)31-11-9-30(10-12-31)22(34)14-20-15-38-25-28-17(3)23(24(35)32(20)25)21-13-16(2)33(29-21)19-7-5-18(27)6-8-19/h5-8,13,15H,4,9-12,14H2,1-3H3.
What are the key properties of ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate?
ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 555.06 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[6-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 42805028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).