propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H34N4O4S — CID 46112241

IUPACpropan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(C)c2)N2C(CC(=O)NCCCN3CCCC3=O)=CSC2=N1
InChIInChI=1S/C27H34N4O4S/c1-17(2)35-26(34)24-19(4)29-27-31(25(24)20-9-5-8-18(3)14-20)21(16-36-27)15-22(32)28-11-7-13-30-12-6-10-23(30)33/h5,8-9,14,16-17,25H,6-7,10-13,15H2,1-4H3,(H,28,32)
InChIKeyWUUCJWABCLGQDO-UHFFFAOYSA-N
MW510.66 g/mol
LogP4.04
Rot. Bonds9

About propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 46112241) has the molecular formula C27H34N4O4S and a molecular weight of 510.66 g/mol. Its IUPAC name is propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID46112241
Molecular FormulaC27H34N4O4S
Molecular Weight510.66 g/mol
Exact Mass510.23
IUPAC Namepropan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)C)C(c2cccc(C)c2)N2C(CC(=O)NCCCN3CCCC3=O)=CSC2=N1
InChIInChI=1S/C27H34N4O4S/c1-17(2)35-26(34)24-19(4)29-27-31(25(24)20-9-5-8-18(3)14-20)21(16-36-27)15-22(32)28-11-7-13-30-12-6-10-23(30)33/h5,8-9,14,16-17,25H,6-7,10-13,15H2,1-4H3,(H,28,32)
InChIKeyWUUCJWABCLGQDO-UHFFFAOYSA-N
XLogP4.04
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.66
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 46112241) is propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)C(c2cccc(C)c2)N2C(CC(=O)NCCCN3CCCC3=O)=CSC2=N1.
What is the InChIKey of propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WUUCJWABCLGQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O4S/c1-17(2)35-26(34)24-19(4)29-27-31(25(24)20-9-5-8-18(3)14-20)21(16-36-27)15-22(32)28-11-7-13-30-12-6-10-23(30)33/h5,8-9,14,16-17,25H,6-7,10-13,15H2,1-4H3,(H,28,32).
What are the key properties of propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 510.66 g/mol, XLogP of 4.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46112241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).