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

C26H31N5O3S — CID 145047939

About (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-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-[(5-ethenyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (PubChem CID 145047939) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-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-[(5-ethenyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 145047939
• Molecular Formula: C26H31N5O3S
• Molecular Weight: 493.63 g/mol
• Exact Mass: 493.21
• IUPAC Name: (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-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)OCC2
• InChI: InChI=1S/C26H31N5O3S/c1-3-18-14-19-8-13-34-21(19)15-22(18)35-26-29-23-20(4-9-28-24(23)27)31(26)12-7-17-5-10-30(11-6-17)25(33)16(2)32/h3-4,9,14-17,32H,1,5-8,10-13H2,2H3,(H2,27,28)/t16-/m0/s1
• InChIKey: DNWVXUVUPUXDCI-INIZCTEOSA-N
• XLogP: 3.75
• TPSA: 106.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.63
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-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-[(5-ethenyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one (CID 145047939) is (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-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-[(5-ethenyl-2,3-dihydro-1-benzofuran-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-[(5-ethenyl-2,3-dihydro-1-benzofuran-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)OCC2.

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

The InChIKey is DNWVXUVUPUXDCI-INIZCTEOSA-N. The full InChI is InChI=1S/C26H31N5O3S/c1-3-18-14-19-8-13-34-21(19)15-22(18)35-26-29-23-20(4-9-28-24(23)27)31(26)12-7-17-5-10-30(11-6-17)25(33)16(2)32/h3-4,9,14-17,32H,1,5-8,10-13H2,2H3,(H2,27,28)/t16-/m0/s1.

What are the key properties of (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-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-[(5-ethenyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 493.63 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[2-[4-amino-2-[(5-ethenyl-2,3-dihydro-1-benzofuran-6-yl)sulfanyl]imidazo[4,5-c]pyridin-1-yl]ethyl]piperidin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 145047939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).