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

C25H25N3O4S — CID 98153965

IUPACmethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccccc1OC
InChIInChI=1S/C25H25N3O4S/c1-16-22(24(30)32-3)23(19-11-7-8-12-20(19)31-2)28-18(15-33-25(28)27-16)13-21(29)26-14-17-9-5-4-6-10-17/h4-12,15,23H,13-14H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyXVGVGHWJIPRYPU-QHCPKHFHSA-N
MW463.56 g/mol
LogP4.15
Rot. Bonds7

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

methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98153965) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98153965
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC Namemethyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccccc1OC
InChIInChI=1S/C25H25N3O4S/c1-16-22(24(30)32-3)23(19-11-7-8-12-20(19)31-2)28-18(15-33-25(28)27-16)13-21(29)26-14-17-9-5-4-6-10-17/h4-12,15,23H,13-14H2,1-3H3,(H,26,29)/t23-/m0/s1
InChIKeyXVGVGHWJIPRYPU-QHCPKHFHSA-N
XLogP4.15
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (5R)-5-(2,3-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358312
benzyl (5S)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357817
benzyl (5R)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357818
methyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827930
methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98343696
propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203067
methyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98343573
methyl (5S)-5-(2-methoxyphenyl)-7-methyl-3-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357316
benzyl (5S)-5-(2,5-dimethoxyphenyl)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98358307
methyl (5S)-7-ethyl-5-(2-methoxyphenyl)-3-[2-oxo-2-(2-phenylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153465
3-[2-(2-methoxyethylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42832927
benzyl 3-[2-(benzylamino)-2-oxoethyl]-5-(2-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828872

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98153965) is methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@H]1c1ccccc1OC.
What is the InChIKey of methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XVGVGHWJIPRYPU-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-16-22(24(30)32-3)23(19-11-7-8-12-20(19)31-2)28-18(15-33-25(28)27-16)13-21(29)26-14-17-9-5-4-6-10-17/h4-12,15,23H,13-14H2,1-3H3,(H,26,29)/t23-/m0/s1.
What are the key properties of methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 463.56 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98153965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).