1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C21H29N5O2S2 — CID 40968604

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 40968604) has the molecular formula C21H29N5O2S2 and a molecular weight of 447.63 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• PubChem CID: 40968604
• Molecular Formula: C21H29N5O2S2
• Molecular Weight: 447.63 g/mol
• Exact Mass: 447.18
• IUPAC Name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
• SMILES: Cc1cccc(N2CCN(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)CC2)c1C
• InChI: InChI=1S/C21H29N5O2S2/c1-15-5-3-7-18(16(15)2)25-8-10-26(11-9-25)19(27)14-29-21-24-23-20(30-21)22-13-17-6-4-12-28-17/h3,5,7,17H,4,6,8-14H2,1-2H3,(H,22,23)/t17-/m0/s1
• InChIKey: SPGRQOIIIRWHDE-KRWDZBQOSA-N
• XLogP: 3.19
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.63
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 40968604) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1cccc(N2CCN(C(=O)CSc3nnc(NC[C@@H]4CCCO4)s3)CC2)c1C.

What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

The InChIKey is SPGRQOIIIRWHDE-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N5O2S2/c1-15-5-3-7-18(16(15)2)25-8-10-26(11-9-25)19(27)14-29-21-24-23-20(30-21)22-13-17-6-4-12-28-17/h3,5,7,17H,4,6,8-14H2,1-2H3,(H,22,23)/t17-/m0/s1.

What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 447.63 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[[5-[[(2S)-oxolan-2-yl]methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 40968604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).