6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione

C27H30N2O5S — CID 91278558

IUPAC6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1
InChIInChI=1S/C27H30N2O5S/c1-17-16-35-26-28-20(14-24(31)29(17)26)13-22-23(30)15-27(34-25(22)32,19-5-3-4-6-19)12-11-18-7-9-21(33-2)10-8-18/h7-10,14,16,19,22H,3-6,11-13,15H2,1-2H3
InChIKeyJVPHWBJAJQFHSJ-UHFFFAOYSA-N
MW494.61 g/mol
LogP4.31
Rot. Bonds7

About 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione

6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione (PubChem CID 91278558) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione.

Molecular Properties

Compound Name6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
PubChem CID91278558
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Name6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
SMILESCOc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1
InChIInChI=1S/C27H30N2O5S/c1-17-16-35-26-28-20(14-24(31)29(17)26)13-22-23(30)15-27(34-25(22)32,19-5-3-4-6-19)12-11-18-7-9-21(33-2)10-8-18/h7-10,14,16,19,22H,3-6,11-13,15H2,1-2H3
InChIKeyJVPHWBJAJQFHSJ-UHFFFAOYSA-N
XLogP4.31
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.61
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-({6-Cyclopentyl-4-hydroxy-6-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-2H-pyran-3-yl}methyl)-3-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 58762525
6-[2-[3-Chloro-4-(cyclopropylmethoxy)phenyl]ethyl]-6-cyclopentyl-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione
CID 91530663
(3-Methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(4-methoxyphenyl)acetate
CID 7705538
7-[[4-(4-Methoxybenzoyl)piperidin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 51323026

Frequently Asked Questions

What is the IUPAC name of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
The IUPAC name of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione (CID 91278558) is 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione.
What is the SMILES notation for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
The canonical SMILES for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione is COc1ccc(CCC2(C3CCCC3)CC(=O)C(Cc3cc(=O)n4c(C)csc4n3)C(=O)O2)cc1.
What is the InChIKey of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
The InChIKey is JVPHWBJAJQFHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-17-16-35-26-28-20(14-24(31)29(17)26)13-22-23(30)15-27(34-25(22)32,19-5-3-4-6-19)12-11-18-7-9-21(33-2)10-8-18/h7-10,14,16,19,22H,3-6,11-13,15H2,1-2H3.
What are the key properties of 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione?
6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione has a molecular weight of 494.61 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopentyl-6-[2-(4-methoxyphenyl)ethyl]-3-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]oxane-2,4-dione is sourced from PubChem (CID 91278558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).