[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate

C25H28BrN5O5S — CID 53373728

About [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate

[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (PubChem CID 53373728) has the molecular formula C25H28BrN5O5S and a molecular weight of 590.50 g/mol. Its IUPAC name is [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

Molecular Properties

• Compound Name: [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
• PubChem CID: 53373728
• Molecular Formula: C25H28BrN5O5S
• Molecular Weight: 590.50 g/mol
• Exact Mass: 589.10
• IUPAC Name: [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate
• SMILES: CC(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)nccc32)CC1
• InChI: InChI=1S/C25H28BrN5O5S/c1-14(36-15(2)32)24(33)30-8-4-16(5-9-30)6-10-31-18-3-7-28-23(27)22(18)29-25(31)37-21-12-20-19(11-17(21)26)34-13-35-20/h3,7,11-12,14,16H,4-6,8-10,13H2,1-2H3,(H2,27,28)/t14-/m0/s1
• InChIKey: IXDUTLGZMAPDEE-AWEZNQCLSA-N
• XLogP: 4.24
• TPSA: 121.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.50
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The IUPAC name of [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate (CID 53373728) is [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate.

What is the SMILES notation for [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The canonical SMILES for [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is CC(=O)O[C@@H](C)C(=O)N1CCC(CCn2c(Sc3cc4c(cc3Br)OCO4)nc3c(N)nccc32)CC1.

What is the InChIKey of [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

The InChIKey is IXDUTLGZMAPDEE-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H28BrN5O5S/c1-14(36-15(2)32)24(33)30-8-4-16(5-9-30)6-10-31-18-3-7-28-23(27)22(18)29-25(31)37-21-12-20-19(11-17(21)26)34-13-35-20/h3,7,11-12,14,16H,4-6,8-10,13H2,1-2H3,(H2,27,28)/t14-/m0/s1.

What are the key properties of [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate?

[(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate has a molecular weight of 590.50 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[4-[2-[4-amino-2-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 53373728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).