2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone

C24H21N5O2S2 — CID 66488459

About 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 66488459) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone
• PubChem CID: 66488459
• Molecular Formula: C24H21N5O2S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone
• SMILES: COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(=O)CSc2nnc(N)s2)cc1
• InChI: InChI=1S/C24H21N5O2S2/c1-31-17-11-9-16(10-12-17)21-13-20(19-8-4-6-15-5-2-3-7-18(15)19)28-29(21)22(30)14-32-24-27-26-23(25)33-24/h2-12,21H,13-14H2,1H3,(H2,25,26)
• InChIKey: LRIVSXWNKBIRCL-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 93.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone?

The IUPAC name of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 66488459) is 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone.

What is the SMILES notation for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone?

The canonical SMILES for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(C2CC(c3cccc4ccccc34)=NN2C(=O)CSc2nnc(N)s2)cc1.

What is the InChIKey of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone?

The InChIKey is LRIVSXWNKBIRCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-31-17-11-9-16(10-12-17)21-13-20(19-8-4-6-15-5-2-3-7-18(15)19)28-29(21)22(30)14-32-24-27-26-23(25)33-24/h2-12,21H,13-14H2,1H3,(H2,25,26).

What are the key properties of 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone?

2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 475.60 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[3-(4-methoxyphenyl)-5-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 66488459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).