1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol

C26H27ClN4O3S — CID 166784951

About 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol

1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol (PubChem CID 166784951) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
• PubChem CID: 166784951
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol
• SMILES: CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(c3ocnc3CN3CCNCC3)C4)c2s1
• InChI: InChI=1S/C26H27ClN4O3S/c1-2-21(32)23-12-19-26(35-23)17(3-4-29-19)18-11-16(27)9-15-10-22(34-24(15)18)25-20(30-14-33-25)13-31-7-5-28-6-8-31/h3-4,9,11-12,14,21-22,28,32H,2,5-8,10,13H2,1H3
• InChIKey: BLZSIYINNJMAEE-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 83.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.05
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?

The IUPAC name of 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol (CID 166784951) is 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol.

What is the SMILES notation for 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?

The canonical SMILES for 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol is CCC(O)c1cc2nccc(-c3cc(Cl)cc4c3OC(c3ocnc3CN3CCNCC3)C4)c2s1.

What is the InChIKey of 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?

The InChIKey is BLZSIYINNJMAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-2-21(32)23-12-19-26(35-23)17(3-4-29-19)18-11-16(27)9-15-10-22(34-24(15)18)25-20(30-14-33-25)13-31-7-5-28-6-8-31/h3-4,9,11-12,14,21-22,28,32H,2,5-8,10,13H2,1H3.

What are the key properties of 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol?

1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol has a molecular weight of 511.05 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[5-chloro-2-[4-(piperazin-1-ylmethyl)-1,3-oxazol-5-yl]-2,3-dihydro-1-benzofuran-7-yl]thieno[3,2-b]pyridin-2-yl]propan-1-ol is sourced from PubChem (CID 166784951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).