N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

C20H24N6O3S2 — CID 92993309

About N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (PubChem CID 92993309) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 92993309
• Molecular Formula: C20H24N6O3S2
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.14
• IUPAC Name: N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
• SMILES: CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1
• InChI: InChI=1S/C20H24N6O3S2/c1-4-26-18(13(2)22-16(27)11-14-5-7-15(29-3)8-6-14)24-25-20(26)31-12-17(28)23-19-21-9-10-30-19/h5-10,13H,4,11-12H2,1-3H3,(H,22,27)(H,21,23,28)/t13-/m0/s1
• InChIKey: YJQOELGJYMWHCV-ZDUSSCGKSA-N
• XLogP: 2.91
• TPSA: 111.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide (CID 92993309) is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is CCn1c(SCC(=O)Nc2nccs2)nnc1[C@H](C)NC(=O)Cc1ccc(OC)cc1.

What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

The InChIKey is YJQOELGJYMWHCV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-4-26-18(13(2)22-16(27)11-14-5-7-15(29-3)8-6-14)24-25-20(26)31-12-17(28)23-19-21-9-10-30-19/h5-10,13H,4,11-12H2,1-3H3,(H,22,27)(H,21,23,28)/t13-/m0/s1.

What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide?

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide has a molecular weight of 460.59 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 92993309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).