(5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H32N4O3S — CID 98358425

About (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 98358425) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 98358425
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C28H32N4O3S/c1-5-31(6-2)27(34)25-19(3)30-28-32(26(25)21-13-10-14-23(15-21)35-4)22(18-36-28)16-24(33)29-17-20-11-8-7-9-12-20/h7-15,18,26H,5-6,16-17H2,1-4H3,(H,29,33)/t26-/m1/s1
• InChIKey: JYRAOFLHVQJLAD-AREMUKBSSA-N
• XLogP: 4.84
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 98358425) is (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccccc3)N2[C@@H]1c1cccc(OC)c1.

What is the InChIKey of (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is JYRAOFLHVQJLAD-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-5-31(6-2)27(34)25-19(3)30-28-32(26(25)21-13-10-14-23(15-21)35-4)22(18-36-28)16-24(33)29-17-20-11-8-7-9-12-20/h7-15,18,26H,5-6,16-17H2,1-4H3,(H,29,33)/t26-/m1/s1.

What are the key properties of (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 504.66 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[2-(benzylamino)-2-oxoethyl]-N,N-diethyl-5-(3-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 98358425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).