1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

C21H24N4OS2 — CID 42431808

About 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone

1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (PubChem CID 42431808) has the molecular formula C21H24N4OS2 and a molecular weight of 412.58 g/mol. Its IUPAC name is 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• PubChem CID: 42431808
• Molecular Formula: C21H24N4OS2
• Molecular Weight: 412.58 g/mol
• Exact Mass: 412.14
• IUPAC Name: 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• SMILES: Cc1csc(SCC(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3C)C2)n1
• InChI: InChI=1S/C21H24N4OS2/c1-14-6-3-4-8-17(14)18-10-22-24-20(18)16-7-5-9-25(11-16)19(26)13-28-21-23-15(2)12-27-21/h3-4,6,8,10,12,16H,5,7,9,11,13H2,1-2H3,(H,22,24)/t16-/m0/s1
• InChIKey: ZKCHFRSVLCQWLM-INIZCTEOSA-N
• XLogP: 4.65
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.58
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The IUPAC name of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone (CID 42431808) is 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone.

What is the SMILES notation for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The canonical SMILES for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is Cc1csc(SCC(=O)N2CCC[C@H](c3[nH]ncc3-c3ccccc3C)C2)n1.

What is the InChIKey of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

The InChIKey is ZKCHFRSVLCQWLM-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24N4OS2/c1-14-6-3-4-8-17(14)18-10-22-24-20(18)16-7-5-9-25(11-16)19(26)13-28-21-23-15(2)12-27-21/h3-4,6,8,10,12,16H,5,7,9,11,13H2,1-2H3,(H,22,24)/t16-/m0/s1.

What are the key properties of 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone?

1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone has a molecular weight of 412.58 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 42431808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).