2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

About 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355903) has the molecular formula C33H37N3O7S and a molecular weight of 619.74 g/mol. Its IUPAC name is 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name	2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID	98355903
Molecular Formula	C33H37N3O7S
Molecular Weight	619.74 g/mol
Exact Mass	619.24
IUPAC Name	2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILES	CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)[C@H](c4cccc(Oc5ccccc5)c4)N23)CC1
InChI	InChI=1S/C33H37N3O7S/c1-4-41-31(38)23-13-15-35(16-14-23)28(37)20-25-21-44-33-34-22(2)29(32(39)42-18-17-40-3)30(36(25)33)24-9-8-12-27(19-24)43-26-10-6-5-7-11-26/h5-12,19,21,23,30H,4,13-18,20H2,1-3H3/t30-/m0/s1
InChIKey	VCBKCPYPFMCWDY-PMERELPUSA-N
XLogP	5.44
TPSA	106.97 Å²
H-Bond Donors
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355903) is 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1CCN(C(=O)CC2=CSC3=NC(C)=C(C(=O)OCCOC)[C@H](c4cccc(Oc5ccccc5)c4)N23)CC1.

What is the InChIKey of 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VCBKCPYPFMCWDY-PMERELPUSA-N. The full InChI is InChI=1S/C33H37N3O7S/c1-4-41-31(38)23-13-15-35(16-14-23)28(37)20-25-21-44-33-34-22(2)29(32(39)42-18-17-40-3)30(36(25)33)24-9-8-12-27(19-24)43-26-10-6-5-7-11-26/h5-12,19,21,23,30H,4,13-18,20H2,1-3H3/t30-/m0/s1.

What are the key properties of 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.74 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (5S)-3-[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).