3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H32N4O4S — CID 42832977

About 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42832977) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42832977
• Molecular Formula: C28H32N4O4S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.21
• IUPAC Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccc(OC)cc3)C(c3cccc(OC)c3)N12
• InChI: InChI=1S/C28H32N4O4S/c1-6-17(2)29-24(33)15-21-16-37-28-30-18(3)25(27(34)31-20-10-12-22(35-4)13-11-20)26(32(21)28)19-8-7-9-23(14-19)36-5/h7-14,16-17,26H,6,15H2,1-5H3,(H,29,33)(H,31,34)
• InChIKey: KZFTUIGTBQTJEQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42832977) is 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccc(OC)cc3)C(c3cccc(OC)c3)N12.

What is the InChIKey of 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is KZFTUIGTBQTJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-6-17(2)29-24(33)15-21-16-37-28-30-18(3)25(27(34)31-20-10-12-22(35-4)13-11-20)26(32(21)28)19-8-7-9-23(14-19)36-5/h7-14,16-17,26H,6,15H2,1-5H3,(H,29,33)(H,31,34).

What are the key properties of 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 5.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butan-2-ylamino)-2-oxoethyl]-5-(3-methoxyphenyl)-N-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42832977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).