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

C26H28N4O2S — CID 42827562

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

3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 42827562) has the molecular formula C26H28N4O2S and a molecular weight of 460.60 g/mol. Its IUPAC name is 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 42827562
• Molecular Formula: C26H28N4O2S
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.19
• IUPAC Name: 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccccc3)C(c3ccccc3)N12
• InChI: InChI=1S/C26H28N4O2S/c1-4-17(2)27-22(31)15-21-16-33-26-28-18(3)23(25(32)29-20-13-9-6-10-14-20)24(30(21)26)19-11-7-5-8-12-19/h5-14,16-17,24H,4,15H2,1-3H3,(H,27,31)(H,29,32)
• InChIKey: SWWLYXNCHUDFRU-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 73.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 42827562) is 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCC(C)NC(=O)CC1=CSC2=NC(C)=C(C(=O)Nc3ccccc3)C(c3ccccc3)N12.

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

The InChIKey is SWWLYXNCHUDFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2S/c1-4-17(2)27-22(31)15-21-16-33-26-28-18(3)23(25(32)29-20-13-9-6-10-14-20)24(30(21)26)19-11-7-5-8-12-19/h5-14,16-17,24H,4,15H2,1-3H3,(H,27,31)(H,29,32).

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

3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 460.60 g/mol, XLogP of 5.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(butan-2-ylamino)-2-oxoethyl]-7-methyl-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 42827562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).