tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H31N3O3S — CID 42830739

IUPACtert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
InChIInChI=1S/C28H31N3O3S/c1-18-11-13-21(14-12-18)25-24(26(33)34-28(3,4)5)19(2)30-27-31(25)22(17-35-27)15-23(32)29-16-20-9-7-6-8-10-20/h6-14,17,25H,15-16H2,1-5H3,(H,29,32)
InChIKeyKVGPCWRVWLWDCP-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.62
Rot. Bonds6

About tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 42830739) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID42830739
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Nametert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1
InChIInChI=1S/C28H31N3O3S/c1-18-11-13-21(14-12-18)25-24(26(33)34-28(3,4)5)19(2)30-27-31(25)22(17-35-27)15-23(32)29-16-20-9-7-6-8-10-20/h6-14,17,25H,15-16H2,1-5H3,(H,29,32)
InChIKeyKVGPCWRVWLWDCP-UHFFFAOYSA-N
XLogP5.62
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 7-methyl-5-(4-methylphenyl)-3-[2-oxo-2-(pyridin-4-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830735
ethyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829285
tert-butyl 3-[2-(cyclopropylmethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830745
tert-butyl 3-[2-(2-methoxyethylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42830738
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-(benzylamino)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827930
tert-butyl (5S)-7-methyl-3-[2-oxo-2-(2-pyridin-2-ylethylamino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357870
propan-2-yl (5R)-3-[2-(benzylamino)-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153203
tert-butyl (5S)-5-(4-chlorophenyl)-7-methyl-3-[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98203573
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
3-[2-(benzylamino)-2-oxoethyl]-5-(4-chlorophenyl)-7-methyl-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 42832917
methyl (5S)-3-[2-(benzylamino)-2-oxoethyl]-5-(2-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153965

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 42830739) is tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C)cc2)N2C(CC(=O)NCc3ccccc3)=CSC2=N1.
What is the InChIKey of tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KVGPCWRVWLWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c1-18-11-13-21(14-12-18)25-24(26(33)34-28(3,4)5)19(2)30-27-31(25)22(17-35-27)15-23(32)29-16-20-9-7-6-8-10-20/h6-14,17,25H,15-16H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.64 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(benzylamino)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 42830739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).