methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate

C25H31N5O5S3 — CID 54596807

About methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate

methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate (PubChem CID 54596807) has the molecular formula C25H31N5O5S3 and a molecular weight of 577.75 g/mol. Its IUPAC name is methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
• PubChem CID: 54596807
• Molecular Formula: C25H31N5O5S3
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.15
• IUPAC Name: methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate
• SMILES: COC(=O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nnc(C)s5)CC4)sc3c2)CC1
• InChI: InChI=1S/C25H31N5O5S3/c1-17-27-28-24(36-17)29-11-9-20(10-12-29)35-25-26-21-6-5-19(16-22(21)37-25)18-7-13-30(14-8-18)38(32,33)15-3-4-23(31)34-2/h5-7,16,20H,3-4,8-15H2,1-2H3
• InChIKey: JBQBEIUMURPBEW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 114.82 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?

The IUPAC name of methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate (CID 54596807) is methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate.

What is the SMILES notation for methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?

The canonical SMILES for methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate is COC(=O)CCCS(=O)(=O)N1CC=C(c2ccc3nc(OC4CCN(c5nnc(C)s5)CC4)sc3c2)CC1.

What is the InChIKey of methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?

The InChIKey is JBQBEIUMURPBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O5S3/c1-17-27-28-24(36-17)29-11-9-20(10-12-29)35-25-26-21-6-5-19(16-22(21)37-25)18-7-13-30(14-8-18)38(32,33)15-3-4-23(31)34-2/h5-7,16,20H,3-4,8-15H2,1-2H3.

What are the key properties of methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate?

methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate has a molecular weight of 577.75 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[4-[2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)piperidin-4-yl]oxy-1,3-benzothiazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]butanoate is sourced from PubChem (CID 54596807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).