1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C23H25N5O2S2 — CID 41187429

About 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 41187429) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 41187429
• Molecular Formula: C23H25N5O2S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.14
• IUPAC Name: 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(NC(C)C)s2)cc1
• InChI: InChI=1S/C23H25N5O2S2/c1-15(2)24-22-25-26-23(32-22)31-14-21(29)28-20(17-9-11-18(30-3)12-10-17)13-19(27-28)16-7-5-4-6-8-16/h4-12,15,20H,13-14H2,1-3H3,(H,24,25)/t20-/m1/s1
• InChIKey: BSJBPVFVBWZDOI-HXUWFJFHSA-N
• XLogP: 4.84
• TPSA: 79.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 41187429) is 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

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

The canonical SMILES for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is COc1ccc([C@H]2CC(c3ccccc3)=NN2C(=O)CSc2nnc(NC(C)C)s2)cc1.

What is the InChIKey of 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is BSJBPVFVBWZDOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-15(2)24-22-25-26-23(32-22)31-14-21(29)28-20(17-9-11-18(30-3)12-10-17)13-19(27-28)16-7-5-4-6-8-16/h4-12,15,20H,13-14H2,1-3H3,(H,24,25)/t20-/m1/s1.

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

1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 467.62 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 41187429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).