N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

C23H26N2O3S2 — CID 55653824

About N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide

N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (PubChem CID 55653824) has the molecular formula C23H26N2O3S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

Molecular Properties

• Compound Name: N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
• PubChem CID: 55653824
• Molecular Formula: C23H26N2O3S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.14
• IUPAC Name: N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide
• SMILES: COc1cc(C(C)NC(=O)c2ccccc2SCc2cscn2)ccc1OC(C)C
• InChI: InChI=1S/C23H26N2O3S2/c1-15(2)28-20-10-9-17(11-21(20)27-4)16(3)25-23(26)19-7-5-6-8-22(19)30-13-18-12-29-14-24-18/h5-12,14-16H,13H2,1-4H3,(H,25,26)
• InChIKey: AHAMWVYTYNJTOL-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?

The IUPAC name of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide (CID 55653824) is N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide.

What is the SMILES notation for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?

The canonical SMILES for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is COc1cc(C(C)NC(=O)c2ccccc2SCc2cscn2)ccc1OC(C)C.

What is the InChIKey of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?

The InChIKey is AHAMWVYTYNJTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S2/c1-15(2)28-20-10-9-17(11-21(20)27-4)16(3)25-23(26)19-7-5-6-8-22(19)30-13-18-12-29-14-24-18/h5-12,14-16H,13H2,1-4H3,(H,25,26).

What are the key properties of N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide?

N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide has a molecular weight of 442.61 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]-2-(1,3-thiazol-4-ylmethylsulfanyl)benzamide is sourced from PubChem (CID 55653824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).