methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33N3O3S — CID 98293307

IUPACmethyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N3CCC(Cc4ccccc4)CC3)=CSC2=N1
InChIInChI=1S/C30H33N3O3S/c1-3-25-27(29(35)36-2)28(23-12-8-5-9-13-23)33-24(20-37-30(33)31-25)19-26(34)32-16-14-22(15-17-32)18-21-10-6-4-7-11-21/h4-13,20,22,28H,3,14-19H2,1-2H3/t28-/m1/s1
InChIKeySRSCVWLEZRPOGA-MUUNZHRXSA-N
MW515.68 g/mol
LogP5.70
Rot. Bonds7

About methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98293307) has the molecular formula C30H33N3O3S and a molecular weight of 515.68 g/mol. Its IUPAC name is methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98293307
Molecular FormulaC30H33N3O3S
Molecular Weight515.68 g/mol
Exact Mass515.22
IUPAC Namemethyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N3CCC(Cc4ccccc4)CC3)=CSC2=N1
InChIInChI=1S/C30H33N3O3S/c1-3-25-27(29(35)36-2)28(23-12-8-5-9-13-23)33-24(20-37-30(33)31-25)19-26(34)32-16-14-22(15-17-32)18-21-10-6-4-7-11-21/h4-13,20,22,28H,3,14-19H2,1-2H3/t28-/m1/s1
InChIKeySRSCVWLEZRPOGA-MUUNZHRXSA-N
XLogP5.70
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.68
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (5S)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293351
methyl 3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112304
methyl (5R)-7-ethyl-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98388472
methyl (5S)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(2-chlorophenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98210200
methyl 5-(4-chlorophenyl)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828859
methyl (5S)-7-ethyl-3-(2-morpholin-4-yl-2-oxoethyl)-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98174927
methyl 7-ethyl-5-(3-fluorophenyl)-3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112155
methyl (5S)-5-(3,5-dimethoxyphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98174915
methyl 7-ethyl-3-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112053
methyl 3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882574
methyl 7-ethyl-5-(3-methoxyphenyl)-3-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42882532
methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293718

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98293307) is methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)N2C(CC(=O)N3CCC(Cc4ccccc4)CC3)=CSC2=N1.
What is the InChIKey of methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SRSCVWLEZRPOGA-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H33N3O3S/c1-3-25-27(29(35)36-2)28(23-12-8-5-9-13-23)33-24(20-37-30(33)31-25)19-26(34)32-16-14-22(15-17-32)18-21-10-6-4-7-11-21/h4-13,20,22,28H,3,14-19H2,1-2H3/t28-/m1/s1.
What are the key properties of methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 515.68 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-7-ethyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98293307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).