prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98424862) has the molecular formula C28H33N3O5S and a molecular weight of 523.66 g/mol. Its IUPAC name is prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98424862
Molecular Formula	C28H33N3O5S
Molecular Weight	523.66 g/mol
Exact Mass	523.21
IUPAC Name	prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)N2[C@@H]1c1ccccc1C
InChI	InChI=1S/C28H33N3O5S/c1-5-14-36-27(34)24-19(4)29-28-31(25(24)22-12-8-7-10-18(22)3)21(17-37-28)15-23(32)30-13-9-11-20(16-30)26(33)35-6-2/h5,7-8,10,12,17,20,25H,1,6,9,11,13-16H2,2-4H3/t20-,25-/m1/s1
InChIKey	LYBBGVLKVVMPKL-CJFMBICVSA-N
XLogP	4.49
TPSA	88.51 Å²
H-Bond Donors
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98424862) is prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)N2[C@@H]1c1ccccc1C.

What is the InChIKey of prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is LYBBGVLKVVMPKL-CJFMBICVSA-N. The full InChI is InChI=1S/C28H33N3O5S/c1-5-14-36-27(34)24-19(4)29-28-31(25(24)22-12-8-7-10-18(22)3)21(17-37-28)15-23(32)30-13-9-11-20(16-30)26(33)35-6-2/h5,7-8,10,12,17,20,25H,1,6,9,11,13-16H2,2-4H3/t20-,25-/m1/s1.

What are the key properties of prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 523.66 g/mol, XLogP of 4.49, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R)-3-[2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]-2-oxoethyl]-7-methyl-5-(2-methylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98424862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).