3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid

C24H30N4O4S — CID 136633489

IUPAC3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid
SMILESCCC(C)(C)c1ccccc1OC1CCN(c2nc3nc(CCC(=O)O)[nH]c(=O)c3s2)CC1
InChIInChI=1S/C24H30N4O4S/c1-4-24(2,3)16-7-5-6-8-17(16)32-15-11-13-28(14-12-15)23-27-21-20(33-23)22(31)26-18(25-21)9-10-19(29)30/h5-8,15H,4,9-14H2,1-3H3,(H,29,30)(H,25,26,31)
InChIKeyVPROWXJLQJRCPR-UHFFFAOYSA-N
MW470.60 g/mol
LogP4.13
Rot. Bonds8

About 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid

3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid (PubChem CID 136633489) has the molecular formula C24H30N4O4S and a molecular weight of 470.60 g/mol. Its IUPAC name is 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid
PubChem CID136633489
Molecular FormulaC24H30N4O4S
Molecular Weight470.60 g/mol
Exact Mass470.20
IUPAC Name3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid
SMILESCCC(C)(C)c1ccccc1OC1CCN(c2nc3nc(CCC(=O)O)[nH]c(=O)c3s2)CC1
InChIInChI=1S/C24H30N4O4S/c1-4-24(2,3)16-7-5-6-8-17(16)32-15-11-13-28(14-12-15)23-27-21-20(33-23)22(31)26-18(25-21)9-10-19(29)30/h5-8,15H,4,9-14H2,1-3H3,(H,29,30)(H,25,26,31)
InChIKeyVPROWXJLQJRCPR-UHFFFAOYSA-N
XLogP4.13
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.60
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid with MolForge

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Related Compounds

5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135771804
5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 135876090
3-[2-(1-methylpiperidin-4-yl)oxyphenyl]propanoic acid
CID 115005802
3-methyl-3-[2-(oxan-4-yloxy)phenyl]butanoic acid
CID 117446292
3-(5-cyclopropyl-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)propanoic acid
CID 64918600
3-(4-tert-butyl-1H-benzimidazol-2-yl)propanoic acid
CID 84632338
3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoic acid
CID 103486210
3-[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]propanoic acid
CID 62215979
5-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)pentanoic acid
CID 81137605
(2R)-2,5-diamino-5-oxo-2-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyridazine-3-carbonyl]pentanoic acid
CID 151166475
3-(5-methyl-4-oxo-3H-quinazolin-2-yl)propanoic acid
CID 137289722
2-(2-cyclopropyloxyphenyl)propan-2-ol
CID 84664133

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid (CID 136633489) is 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid is CCC(C)(C)c1ccccc1OC1CCN(c2nc3nc(CCC(=O)O)[nH]c(=O)c3s2)CC1.
What is the InChIKey of 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid?
The InChIKey is VPROWXJLQJRCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4S/c1-4-24(2,3)16-7-5-6-8-17(16)32-15-11-13-28(14-12-15)23-27-21-20(33-23)22(31)26-18(25-21)9-10-19(29)30/h5-8,15H,4,9-14H2,1-3H3,(H,29,30)(H,25,26,31).
What are the key properties of 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid?
3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid has a molecular weight of 470.60 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 136633489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).