ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

C28H37N7O3S2 — CID 176577424

About ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate

ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (PubChem CID 176577424) has the molecular formula C28H37N7O3S2 and a molecular weight of 583.78 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• PubChem CID: 176577424
• Molecular Formula: C28H37N7O3S2
• Molecular Weight: 583.78 g/mol
• Exact Mass: 583.24
• IUPAC Name: ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate
• SMILES: CCOC(=O)CN1CCC(CN2CCN(C(=O)c3nnc(SCc4ccc(-n5ccnc5)cc4C)s3)CC2)CC1
• InChI: InChI=1S/C28H37N7O3S2/c1-3-38-25(36)18-32-9-6-22(7-10-32)17-33-12-14-34(15-13-33)27(37)26-30-31-28(40-26)39-19-23-4-5-24(16-21(23)2)35-11-8-29-20-35/h4-5,8,11,16,20,22H,3,6-7,9-10,12-15,17-19H2,1-2H3
• InChIKey: DBJOFJVTXBSSTK-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 96.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.78
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

The IUPAC name of ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate (CID 176577424) is ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

The canonical SMILES for ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is CCOC(=O)CN1CCC(CN2CCN(C(=O)c3nnc(SCc4ccc(-n5ccnc5)cc4C)s3)CC2)CC1.

What is the InChIKey of ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

The InChIKey is DBJOFJVTXBSSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N7O3S2/c1-3-38-25(36)18-32-9-6-22(7-10-32)17-33-12-14-34(15-13-33)27(37)26-30-31-28(40-26)39-19-23-4-5-24(16-21(23)2)35-11-8-29-20-35/h4-5,8,11,16,20,22H,3,6-7,9-10,12-15,17-19H2,1-2H3.

What are the key properties of ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate?

ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate has a molecular weight of 583.78 g/mol, XLogP of 3.36, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[[4-[5-[(4-imidazol-1-yl-2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazole-2-carbonyl]piperazin-1-yl]methyl]piperidin-1-yl]acetate is sourced from PubChem (CID 176577424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).