methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate

C23H27N5O5S — CID 50833686

IUPACmethyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate
SMILESCCCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C23H27N5O5S/c1-3-11-27-20(30)18-19(25-22(34-18)26-12-5-4-6-13-26)28(23(27)32)14-17(29)24-16-9-7-15(8-10-16)21(31)33-2/h7-10H,3-6,11-14H2,1-2H3,(H,24,29)
InChIKeyFGFQRXGSHLEEAM-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.45
Rot. Bonds7

About methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate

methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate (PubChem CID 50833686) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate
PubChem CID50833686
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Namemethyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate
SMILESCCCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O
InChIInChI=1S/C23H27N5O5S/c1-3-11-27-20(30)18-19(25-22(34-18)26-12-5-4-6-13-26)28(23(27)32)14-17(29)24-16-9-7-15(8-10-16)21(31)33-2/h7-10H,3-6,11-14H2,1-2H3,(H,24,29)
InChIKeyFGFQRXGSHLEEAM-UHFFFAOYSA-N
XLogP2.45
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-(3,5-difluorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833077
N-(3,5-dimethylphenyl)-2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46390994
N-(3-chloro-4-fluorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833155
N-(4-acetylphenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-prop-2-enyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46391077
2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-phenylacetamide
CID 46390951
N-(4-ethoxyphenyl)-2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833505
2-(5,7-dioxo-6-propyl-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(2-ethoxyphenyl)acetamide
CID 46391047
N-(2,5-difluorophenyl)-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 50833476
N-(3,5-difluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-5,7-dioxo-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetamide
CID 50833767
N-(3-chlorophenyl)-2-(6-ethyl-5,7-dioxo-2-pyrrolidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetamide
CID 46390954
2-(5,7-dioxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-(3-methoxyphenyl)acetamide
CID 50833718
N-benzyl-2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)-N-ethylacetamide
CID 95917906

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate (CID 50833686) is methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate is CCCn1c(=O)c2sc(N3CCCCC3)nc2n(CC(=O)Nc2ccc(C(=O)OC)cc2)c1=O.
What is the InChIKey of methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
The InChIKey is FGFQRXGSHLEEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-3-11-27-20(30)18-19(25-22(34-18)26-12-5-4-6-13-26)28(23(27)32)14-17(29)24-16-9-7-15(8-10-16)21(31)33-2/h7-10H,3-6,11-14H2,1-2H3,(H,24,29).
What are the key properties of methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate?
methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate has a molecular weight of 485.57 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(5,7-dioxo-2-piperidin-1-yl-6-propyl-[1,3]thiazolo[4,5-d]pyrimidin-4-yl)acetyl]amino]benzoate is sourced from PubChem (CID 50833686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).