N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H22N4O4S2 — CID 135575513

About N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135575513) has the molecular formula C20H22N4O4S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• PubChem CID: 135575513
• Molecular Formula: C20H22N4O4S2
• Molecular Weight: 446.55 g/mol
• Exact Mass: 446.11
• IUPAC Name: N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
• SMILES: CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)n1
• InChI: InChI=1S/C20H22N4O4S2/c1-4-5-13-9-17(25)23-19(21-13)30-11-18(26)24-20-22-14(10-29-20)12-6-7-15(27-2)16(8-12)28-3/h6-10H,4-5,11H2,1-3H3,(H,21,23,25)(H,22,24,26)
• InChIKey: KVWRRKXFXAWMBR-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.55
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The IUPAC name of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135575513) is N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

What is the SMILES notation for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The canonical SMILES for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCc1cc(=O)[nH]c(SCC(=O)Nc2nc(-c3ccc(OC)c(OC)c3)cs2)n1.

What is the InChIKey of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

The InChIKey is KVWRRKXFXAWMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S2/c1-4-5-13-9-17(25)23-19(21-13)30-11-18(26)24-20-22-14(10-29-20)12-6-7-15(27-2)16(8-12)28-3/h6-10H,4-5,11H2,1-3H3,(H,21,23,25)(H,22,24,26).

What are the key properties of N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?

N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 446.55 g/mol, XLogP of 3.59, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135575513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).