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

C28H29ClN4O3S — CID 98356093

IUPACmethyl (5R)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(Cc4ccccc4)CC3)N2[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN4O3S/c1-19-25(27(35)36-2)26(21-9-6-10-22(29)15-21)33-23(18-37-28(33)30-19)16-24(34)32-13-11-31(12-14-32)17-20-7-4-3-5-8-20/h3-10,15,18,26H,11-14,16-17H2,1-2H3/t26-/m1/s1
InChIKeyXPXMFVNIRHXNBB-AREMUKBSSA-N
MW537.09 g/mol
LogP4.82
Rot. Bonds6

About 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

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 (PubChem CID 98356093) has the molecular formula C28H29ClN4O3S and a molecular weight of 537.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (5R)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98356093
Molecular FormulaC28H29ClN4O3S
Molecular Weight537.09 g/mol
Exact Mass536.16
IUPAC Namemethyl (5R)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(Cc4ccccc4)CC3)N2[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C28H29ClN4O3S/c1-19-25(27(35)36-2)26(21-9-6-10-22(29)15-21)33-23(18-37-28(33)30-19)16-24(34)32-13-11-31(12-14-32)17-20-7-4-3-5-8-20/h3-10,15,18,26H,11-14,16-17H2,1-2H3/t26-/m1/s1
InChIKeyXPXMFVNIRHXNBB-AREMUKBSSA-N
XLogP4.82
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.09
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

methyl (5S)-3-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98356094
methyl 5-(3-fluorophenyl)-7-methyl-3-[2-oxo-2-[4-(2-phenylethyl)piperazin-1-yl]ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112496
methyl 5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(4-piperidin-1-ylpiperidin-1-yl)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 46112405
2-methoxyethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42828766
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 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-acetylpiperazin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98259119
methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98355800
(5R)-5-(3-chlorophenyl)-N-(4-methoxyphenyl)-7-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 98432690
methyl (5R)-5-(3-chlorophenyl)-7-methyl-3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98357984
methyl (5R)-5-(2-chlorophenyl)-7-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98293783
ethyl 3-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-5-(3-chlorophenyl)-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42831061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCN(Cc4ccccc4)CC3)N2[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of 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?
The InChIKey is XPXMFVNIRHXNBB-AREMUKBSSA-N. The full InChI is InChI=1S/C28H29ClN4O3S/c1-19-25(27(35)36-2)26(21-9-6-10-22(29)15-21)33-23(18-37-28(33)30-19)16-24(34)32-13-11-31(12-14-32)17-20-7-4-3-5-8-20/h3-10,15,18,26H,11-14,16-17H2,1-2H3/t26-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 537.09 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98356093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).