N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide

C35H33N5O2S — CID 42805039

IUPACN-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
SMILESCc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)N(CCc4ccccc4)Cc4ccccc4)n3c2=O)cc1C
InChIInChI=1S/C35H33N5O2S/c1-24-12-10-11-17-31(24)40-25(2)20-30(37-40)33-26(3)36-35-39(34(33)42)29(23-43-35)21-32(41)38(22-28-15-8-5-9-16-28)19-18-27-13-6-4-7-14-27/h4-17,20,23H,18-19,21-22H2,1-3H3
InChIKeyMTXZNTNJTMRCEH-UHFFFAOYSA-N
MW587.75 g/mol
LogP6.35
Rot. Bonds9

About N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide

N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 42805039) has the molecular formula C35H33N5O2S and a molecular weight of 587.75 g/mol. Its IUPAC name is N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
PubChem CID42805039
Molecular FormulaC35H33N5O2S
Molecular Weight587.75 g/mol
Exact Mass587.24
IUPAC NameN-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
SMILESCc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)N(CCc4ccccc4)Cc4ccccc4)n3c2=O)cc1C
InChIInChI=1S/C35H33N5O2S/c1-24-12-10-11-17-31(24)40-25(2)20-30(37-40)33-26(3)36-35-39(34(33)42)29(23-43-35)21-32(41)38(22-28-15-8-5-9-16-28)19-18-27-13-6-4-7-14-27/h4-17,20,23H,18-19,21-22H2,1-3H3
InChIKeyMTXZNTNJTMRCEH-UHFFFAOYSA-N
XLogP6.35
TPSA72.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.75
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[6-(1,5-dimethylpyrazol-3-yl)-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide
CID 46132609
N-(1-benzylpiperidin-4-yl)-2-[6-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
CID 42805003
N-benzhydryl-2-[6-[1-(2-methoxyphenyl)-5-methylpyrazol-3-yl]-7-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetamide
CID 42805110
N-benzyl-2-(5,7-dimethyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl)-N-(2-phenylethyl)acetamide
CID 56531541
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
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
N-benzyl-1-(2,5-dimethylphenyl)-3-(3,4-dimethylphenyl)-N-(2-phenylethyl)pyrazole-5-carboxamide
CID 42758246
2-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]-(2-phenylethyl)amino]acetic acid
CID 119347603
N-benzyl-N-[2-(6-phenylimidazo[2,1-b][1,3]thiazol-3-yl)ethyl]propanamide
CID 42788719
2-(2-methyl-1,3-thiazol-4-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(2-phenylethyl)acetamide
CID 134008275
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 55386363

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide (CID 42805039) is N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide is Cc1ccccc1-n1nc(-c2c(C)nc3scc(CC(=O)N(CCc4ccccc4)Cc4ccccc4)n3c2=O)cc1C.
What is the InChIKey of N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is MTXZNTNJTMRCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33N5O2S/c1-24-12-10-11-17-31(24)40-25(2)20-30(37-40)33-26(3)36-35-39(34(33)42)29(23-43-35)21-32(41)38(22-28-15-8-5-9-16-28)19-18-27-13-6-4-7-14-27/h4-17,20,23H,18-19,21-22H2,1-3H3.
What are the key properties of N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide?
N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 587.75 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[7-methyl-6-[5-methyl-1-(2-methylphenyl)pyrazol-3-yl]-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 42805039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).