1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

C23H30N6O3S — CID 66758804

IUPAC1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCCCCCc1nc2c(N3CCN(C(=O)COc4ccc(OC)cc4)CC3)nc(N)nc2s1
InChIInChI=1S/C23H30N6O3S/c1-3-4-5-6-18-25-20-21(26-23(24)27-22(20)33-18)29-13-11-28(12-14-29)19(30)15-32-17-9-7-16(31-2)8-10-17/h7-10H,3-6,11-15H2,1-2H3,(H2,24,26,27)
InChIKeyNIILYBAXFOQFJE-UHFFFAOYSA-N
MW470.60 g/mol
LogP3.14
Rot. Bonds9

About 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 66758804) has the molecular formula C23H30N6O3S and a molecular weight of 470.60 g/mol. Its IUPAC name is 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID66758804
Molecular FormulaC23H30N6O3S
Molecular Weight470.60 g/mol
Exact Mass470.21
IUPAC Name1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCCCCCc1nc2c(N3CCN(C(=O)COc4ccc(OC)cc4)CC3)nc(N)nc2s1
InChIInChI=1S/C23H30N6O3S/c1-3-4-5-6-18-25-20-21(26-23(24)27-22(20)33-18)29-13-11-28(12-14-29)19(30)15-32-17-9-7-16(31-2)8-10-17/h7-10H,3-6,11-15H2,1-2H3,(H2,24,26,27)
InChIKeyNIILYBAXFOQFJE-UHFFFAOYSA-N
XLogP3.14
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 66802262
1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916759
3-[4-[5-amino-2-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-4-(4-chlorophenoxy)-2-(4-methoxyphenoxy)butan-1-one
CID 87158461
1-[4-(5-amino-2-pyridin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50942247
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
1-[4-[2-amino-6-(3,4-difluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 110194428
1-[4-[5-amino-2-(4-ethoxy-4-fluorocyclohexa-1,5-dien-1-yl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 66802287
1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942785
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 66758792
2-(4-methoxyphenoxy)-1-[4-(1-methylimidazol-2-yl)piperazin-1-yl]ethanone
CID 25284816
2-(4-methoxyphenoxy)-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]ethanone
CID 122334342

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 66758804) is 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is CCCCCc1nc2c(N3CCN(C(=O)COc4ccc(OC)cc4)CC3)nc(N)nc2s1.
What is the InChIKey of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is NIILYBAXFOQFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O3S/c1-3-4-5-6-18-25-20-21(26-23(24)27-22(20)33-18)29-13-11-28(12-14-29)19(30)15-32-17-9-7-16(31-2)8-10-17/h7-10H,3-6,11-15H2,1-2H3,(H2,24,26,27).
What are the key properties of 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 470.60 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 66758804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).