methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H33N3O3S — CID 98640249

IUPACmethyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1
InChIInChI=1S/C27H33N3O3S/c1-5-21-24(26(32)33-4)25(20-10-15(2)6-7-16(20)3)30-19(14-34-27(30)29-21)13-23(31)28-22-12-17-8-9-18(22)11-17/h6-7,10,14,17-18,22,25H,5,8-9,11-13H2,1-4H3,(H,28,31)/t17-,18-,22+,25+/m0/s1
InChIKeySBDKYUYZZCGFHU-FKOKGDEBSA-N
MW479.65 g/mol
LogP5.14
Rot. Bonds6

About methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98640249) has the molecular formula C27H33N3O3S and a molecular weight of 479.65 g/mol. Its IUPAC name is methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98640249
Molecular FormulaC27H33N3O3S
Molecular Weight479.65 g/mol
Exact Mass479.22
IUPAC Namemethyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1
InChIInChI=1S/C27H33N3O3S/c1-5-21-24(26(32)33-4)25(20-10-15(2)6-7-16(20)3)30-19(14-34-27(30)29-21)13-23(31)28-22-12-17-8-9-18(22)11-17/h6-7,10,14,17-18,22,25H,5,8-9,11-13H2,1-4H3,(H,28,31)/t17-,18-,22+,25+/m0/s1
InChIKeySBDKYUYZZCGFHU-FKOKGDEBSA-N
XLogP5.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205753
methyl 3-[2-(cyclohexylamino)-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112137
methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640255
methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-ethyl-5-(3-methoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640172
methyl 5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112140
methyl (5R)-5-(2,5-dimethylphenyl)-7-ethyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205757
methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98640194
methyl (5R)-3-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-7-methyl-5-thiophen-3-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98688343
methyl 5-(2,4-dimethylphenyl)-7-ethyl-3-[2-(4-methoxyanilino)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112203
methyl (5R)-3-[2-(cyclopropylamino)-2-oxoethyl]-7-ethyl-5-(2-fluorophenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203717
2-[7-ethyl-6-methoxycarbonyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-yl]acetic acid
CID 42827052
methyl (5S)-5-(2,4-dimethylphenyl)-7-ethyl-3-[2-oxo-2-(2-phenoxyethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98154707

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98640249) is methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2cc(C)ccc2C)N2C(CC(=O)N[C@@H]3C[C@H]4CC[C@H]3C4)=CSC2=N1.
What is the InChIKey of methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SBDKYUYZZCGFHU-FKOKGDEBSA-N. The full InChI is InChI=1S/C27H33N3O3S/c1-5-21-24(26(32)33-4)25(20-10-15(2)6-7-16(20)3)30-19(14-34-27(30)29-21)13-23(31)28-22-12-17-8-9-18(22)11-17/h6-7,10,14,17-18,22,25H,5,8-9,11-13H2,1-4H3,(H,28,31)/t17-,18-,22+,25+/m0/s1.
What are the key properties of methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 479.65 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-3-[2-[[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-2-oxoethyl]-5-(2,5-dimethylphenyl)-7-ethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98640249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).