N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide

C24H29N5O3S2 — CID 142149311

About N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide

N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide (PubChem CID 142149311) has the molecular formula C24H29N5O3S2 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide.

Molecular Properties

• Compound Name: N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide
• PubChem CID: 142149311
• Molecular Formula: C24H29N5O3S2
• Molecular Weight: 499.66 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide
• SMILES: CCCN(CCCC(=O)c1cc(Sc2cnc(Nc3cc(C)nc(C)n3)s2)ccc1O)C(C)=O
• InChI: InChI=1S/C24H29N5O3S2/c1-5-10-29(17(4)30)11-6-7-20(31)19-13-18(8-9-21(19)32)33-23-14-25-24(34-23)28-22-12-15(2)26-16(3)27-22/h8-9,12-14,32H,5-7,10-11H2,1-4H3,(H,25,26,27,28)
• InChIKey: UQFUBNKJCKPTTJ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 108.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.66
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide?

The IUPAC name of N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide (CID 142149311) is N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide.

What is the SMILES notation for N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide?

The canonical SMILES for N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide is CCCN(CCCC(=O)c1cc(Sc2cnc(Nc3cc(C)nc(C)n3)s2)ccc1O)C(C)=O.

What is the InChIKey of N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide?

The InChIKey is UQFUBNKJCKPTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3S2/c1-5-10-29(17(4)30)11-6-7-20(31)19-13-18(8-9-21(19)32)33-23-14-25-24(34-23)28-22-12-15(2)26-16(3)27-22/h8-9,12-14,32H,5-7,10-11H2,1-4H3,(H,25,26,27,28).

What are the key properties of N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide?

N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide has a molecular weight of 499.66 g/mol, XLogP of 5.37, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-[[2-[(2,6-dimethylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]sulfanyl]-2-hydroxyphenyl]-4-oxobutyl]-N-propylacetamide is sourced from PubChem (CID 142149311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).