methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H34N4O3S — CID 98356033

IUPACmethyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCN1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@H](c4ccc(C(C)C)cc4)N23)CC1
InChIInChI=1S/C26H34N4O3S/c1-6-28-11-13-29(14-12-28)22(31)15-21-16-34-26-27-18(4)23(25(32)33-5)24(30(21)26)20-9-7-19(8-10-20)17(2)3/h7-10,16-17,24H,6,11-15H2,1-5H3/t24-/m0/s1
InChIKeyKNLASLIVOSPUQA-DEOSSOPVSA-N
MW482.65 g/mol
LogP4.11
Rot. Bonds6

About methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98356033) has the molecular formula C26H34N4O3S and a molecular weight of 482.65 g/mol. Its IUPAC name is methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98356033
Molecular FormulaC26H34N4O3S
Molecular Weight482.65 g/mol
Exact Mass482.24
IUPAC Namemethyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCN1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@H](c4ccc(C(C)C)cc4)N23)CC1
InChIInChI=1S/C26H34N4O3S/c1-6-28-11-13-29(14-12-28)22(31)15-21-16-34-26-27-18(4)23(25(32)33-5)24(30(21)26)20-9-7-19(8-10-20)17(2)3/h7-10,16-17,24H,6,11-15H2,1-5H3/t24-/m0/s1
InChIKeyKNLASLIVOSPUQA-DEOSSOPVSA-N
XLogP4.11
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl 3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112439
propan-2-yl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98261049
prop-2-enyl (5R)-3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98270710
methyl 3-[2-(diethylamino)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42829153
methyl (5R)-3-[2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl]-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356072
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
propan-2-yl (5R)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98260988
(5S)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98432290
methyl (5R)-7-methyl-3-[2-oxo-2-(4-propan-2-ylanilino)ethyl]-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98205562
methyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42827943
methyl (5R)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356093
methyl (5R)-3-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98204192

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98356033) is methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCN1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OC)[C@H](c4ccc(C(C)C)cc4)N23)CC1.
What is the InChIKey of methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KNLASLIVOSPUQA-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N4O3S/c1-6-28-11-13-29(14-12-28)22(31)15-21-16-34-26-27-18(4)23(25(32)33-5)24(30(21)26)20-9-7-19(8-10-20)17(2)3/h7-10,16-17,24H,6,11-15H2,1-5H3/t24-/m0/s1.
What are the key properties of methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 482.65 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98356033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).