ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C22H27N3O3S2 — CID 25446678

About ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 25446678) has the molecular formula C22H27N3O3S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• PubChem CID: 25446678
• Molecular Formula: C22H27N3O3S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.15
• IUPAC Name: ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
• SMILES: CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)CSc2nnc(C)s2)C1
• InChI: InChI=1S/C22H27N3O3S2/c1-3-28-20(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)19(26)15-29-21-24-23-17(2)30-21/h4-7,9-11H,3,8,12-16H2,1-2H3/b11-7+/t22-/m1/s1
• InChIKey: RAKGMPYIMMZRJY-ICKBMGCOSA-N
• XLogP: 4.21
• TPSA: 72.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The IUPAC name of ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 25446678) is ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

What is the SMILES notation for ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The canonical SMILES for ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C(=O)CSc2nnc(C)s2)C1.

What is the InChIKey of ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

The InChIKey is RAKGMPYIMMZRJY-ICKBMGCOSA-N. The full InChI is InChI=1S/C22H27N3O3S2/c1-3-28-20(27)22(12-7-11-18-9-5-4-6-10-18)13-8-14-25(16-22)19(26)15-29-21-24-23-17(2)30-21/h4-7,9-11H,3,8,12-16H2,1-2H3/b11-7+/t22-/m1/s1.

What are the key properties of ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?

ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 445.61 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 25446678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).