(2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

C26H31N5O4S — CID 145047934

About (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 145047934) has the molecular formula C26H31N5O4S and a molecular weight of 509.63 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 145047934
• Molecular Formula: C26H31N5O4S
• Molecular Weight: 509.63 g/mol
• Exact Mass: 509.21
• IUPAC Name: (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• SMILES: C=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCC1CCN(C(=O)[C@H](C)O)CC1)OCCO2
• InChI: InChI=1S/C26H31N5O4S/c1-3-18-14-20-21(35-13-12-34-20)15-22(18)36-26-29-23-19(4-8-28-24(23)27)31(26)11-7-17-5-9-30(10-6-17)25(33)16(2)32/h3-4,8,14-17,32H,1,5-7,9-13H2,2H3,(H2,27,28)/t16-/m0/s1
• InChIKey: PJFQSOBRPWRNQJ-INIZCTEOSA-N
• XLogP: 3.59
• TPSA: 115.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.63
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 145047934) is (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is C=Cc1cc2c(cc1Sc1nc3c(N)nccc3n1CCC1CCN(C(=O)[C@H](C)O)CC1)OCCO2.

What is the InChIKey of (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is PJFQSOBRPWRNQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31N5O4S/c1-3-18-14-20-21(35-13-12-34-20)15-22(18)36-26-29-23-19(4-8-28-24(23)27)31(26)11-7-17-5-9-30(10-6-17)25(33)16(2)32/h3-4,8,14-17,32H,1,5-7,9-13H2,2H3,(H2,27,28)/t16-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 509.63 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-amino-2-[(7-ethenyl-2,3-dihydro-1,4-benzodioxin-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 145047934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).