N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C31H32N4O4S — CID 42832849

About N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42832849) has the molecular formula C31H32N4O4S and a molecular weight of 556.69 g/mol. Its IUPAC name is N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42832849
• Molecular Formula: C31H32N4O4S
• Molecular Weight: 556.69 g/mol
• Exact Mass: 556.21
• IUPAC Name: N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2C1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C31H32N4O4S/c1-4-34(5-2)30(37)28-21(3)33-31-35(23(20-40-31)18-27(36)32-19-26-15-10-16-38-26)29(28)22-11-9-14-25(17-22)39-24-12-7-6-8-13-24/h6-17,20,29H,4-5,18-19H2,1-3H3,(H,32,36)
• InChIKey: VSCVPOSSHCVYMA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 87.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.69
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42832849) is N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCN(CC)C(=O)C1=C(C)N=C2SC=C(CC(=O)NCc3ccco3)N2C1c1cccc(Oc2ccccc2)c1.

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

The InChIKey is VSCVPOSSHCVYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4S/c1-4-34(5-2)30(37)28-21(3)33-31-35(23(20-40-31)18-27(36)32-19-26-15-10-16-38-26)29(28)22-11-9-14-25(17-22)39-24-12-7-6-8-13-24/h6-17,20,29H,4-5,18-19H2,1-3H3,(H,32,36).

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

N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 556.69 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diethyl-3-[2-(furan-2-ylmethylamino)-2-oxoethyl]-7-methyl-5-(3-phenoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42832849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).