methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C25H24N4O5S — CID 98425183

IUPACmethyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O5S/c1-16-22(24(31)34-3)23(18-9-11-19(12-10-18)29(32)33)28-20(15-35-25(28)26-16)13-21(30)27(2)14-17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3/t23-/m1/s1
InChIKeyCRHCSEGSWSLDIA-HSZRJFAPSA-N
MW492.56 g/mol
LogP4.39
Rot. Bonds7

About methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98425183) has the molecular formula C25H24N4O5S and a molecular weight of 492.56 g/mol. Its IUPAC name is methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98425183
Molecular FormulaC25H24N4O5S
Molecular Weight492.56 g/mol
Exact Mass492.15
IUPAC Namemethyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H24N4O5S/c1-16-22(24(31)34-3)23(18-9-11-19(12-10-18)29(32)33)28-20(15-35-25(28)26-16)13-21(30)27(2)14-17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3/t23-/m1/s1
InChIKeyCRHCSEGSWSLDIA-HSZRJFAPSA-N
XLogP4.39
TPSA105.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46145443
propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831741
methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(3-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827960
methyl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3,5-dimethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829087
propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234097
methyl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356697
methyl (5S)-3-[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356449
benzyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98294000
propan-2-yl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-fluorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98441904
methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98234038
propan-2-yl 3-[2-[benzyl(methyl)amino]-2-oxoethyl]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46147246
propan-2-yl (5S)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356663

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98425183) is methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N(C)Cc3ccccc3)N2[C@@H]1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CRHCSEGSWSLDIA-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H24N4O5S/c1-16-22(24(31)34-3)23(18-9-11-19(12-10-18)29(32)33)28-20(15-35-25(28)26-16)13-21(30)27(2)14-17-7-5-4-6-8-17/h4-12,15,23H,13-14H2,1-3H3/t23-/m1/s1.
What are the key properties of methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.56 g/mol, XLogP of 4.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-[2-[benzyl(methyl)amino]-2-oxoethyl]-7-methyl-5-(4-nitrophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98425183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).