propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27N3O5S — CID 98358054

About propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98358054) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98358054
• Molecular Formula: C27H27N3O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.17
• IUPAC Name: propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)N2C(CC(=O)NCc3ccc4c(c3)OCO4)=CSC2=N1
• InChI: InChI=1S/C27H27N3O5S/c1-16(2)35-26(32)24-17(3)29-27-30(25(24)19-7-5-4-6-8-19)20(14-36-27)12-23(31)28-13-18-9-10-21-22(11-18)34-15-33-21/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,28,31)/t25-/m0/s1
• InChIKey: YZBPGJXGDKRSQO-VWLOTQADSA-N
• XLogP: 4.65
• TPSA: 89.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98358054) is propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccccc2)N2C(CC(=O)NCc3ccc4c(c3)OCO4)=CSC2=N1.

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

The InChIKey is YZBPGJXGDKRSQO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-16(2)35-26(32)24-17(3)29-27-30(25(24)19-7-5-4-6-8-19)20(14-36-27)12-23(31)28-13-18-9-10-21-22(11-18)34-15-33-21/h4-11,14,16,25H,12-13,15H2,1-3H3,(H,28,31)/t25-/m0/s1.

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

propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.65, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (5S)-3-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-7-methyl-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98358054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).