methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C23H25ClN4O4S — CID 98355800

About methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98355800) has the molecular formula C23H25ClN4O4S and a molecular weight of 489.00 g/mol. Its IUPAC name is methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98355800
• Molecular Formula: C23H25ClN4O4S
• Molecular Weight: 489.00 g/mol
• Exact Mass: 488.13
• IUPAC Name: methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@H](C(N)=O)C3)N2[C@H]1c1cccc(Cl)c1
• InChI: InChI=1S/C23H25ClN4O4S/c1-13-19(22(31)32-2)20(14-5-3-7-16(24)9-14)28-17(12-33-23(28)26-13)10-18(29)27-8-4-6-15(11-27)21(25)30/h3,5,7,9,12,15,20H,4,6,8,10-11H2,1-2H3,(H2,25,30)/t15-,20-/m0/s1
• InChIKey: BHCLJYKOVPANKR-YWZLYKJASA-N
• XLogP: 3.20
• TPSA: 105.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.00
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98355800) is methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2SC=C(CC(=O)N3CCC[C@H](C(N)=O)C3)N2[C@H]1c1cccc(Cl)c1.

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

The InChIKey is BHCLJYKOVPANKR-YWZLYKJASA-N. The full InChI is InChI=1S/C23H25ClN4O4S/c1-13-19(22(31)32-2)20(14-5-3-7-16(24)9-14)28-17(12-33-23(28)26-13)10-18(29)27-8-4-6-15(11-27)21(25)30/h3,5,7,9,12,15,20H,4,6,8,10-11H2,1-2H3,(H2,25,30)/t15-,20-/m0/s1.

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

methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 489.00 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (5S)-3-[2-[(3S)-3-carbamoylpiperidin-1-yl]-2-oxoethyl]-5-(3-chlorophenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98355800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).