methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H25N3O3S — CID 42827930

IUPACmethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2C1c1cccc(C)c1
InChIInChI=1S/C25H25N3O3S/c1-16-8-7-11-19(12-16)23-22(24(30)31-3)17(2)27-25-28(23)20(15-32-25)13-21(29)26-14-18-9-5-4-6-10-18/h4-12,15,23H,13-14H2,1-3H3,(H,26,29)
InChIKeyHCKYIHHJJNATAP-UHFFFAOYSA-N
MW447.56 g/mol
LogP4.45
Rot. Bonds6

About methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42827930) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42827930
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Namemethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2C1c1cccc(C)c1
InChIInChI=1S/C25H25N3O3S/c1-16-8-7-11-19(12-16)23-22(24(30)31-3)17(2)27-25-28(23)20(15-32-25)13-21(29)26-14-18-9-5-4-6-10-18/h4-12,15,23H,13-14H2,1-3H3,(H,26,29)
InChIKeyHCKYIHHJJNATAP-UHFFFAOYSA-N
XLogP4.45
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate 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 (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153965
tert-butyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830721
methyl 3-[2-(ethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827904
methyl (5R)-5-(3-methoxyphenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98343586
methyl (5S)-3-[2-[(3-fluorophenyl)methylamino]-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154876
methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357984
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285
prop-2-enyl 3-[2-(benzylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830123
methyl 7-methyl-5-(3-methylphenyl)-3-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827938
ethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-phenylmethoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153682
(5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98358425
methyl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154525

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42827930) is methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2C1c1cccc(C)c1.
What is the InChIKey of methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HCKYIHHJJNATAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-16-8-7-11-19(12-16)23-22(24(30)31-3)17(2)27-25-28(23)20(15-32-25)13-21(29)26-14-18-9-5-4-6-10-18/h4-12,15,23H,13-14H2,1-3H3,(H,26,29).
What are the key properties of methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 447.56 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42827930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).