(2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one

C26H24F2N6O3S — CID 123612844

About (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one

(2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one (PubChem CID 123612844) has the molecular formula C26H24F2N6O3S and a molecular weight of 538.58 g/mol. Its IUPAC name is (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

• Compound Name: (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one
• PubChem CID: 123612844
• Molecular Formula: C26H24F2N6O3S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.16
• IUPAC Name: (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one
• SMILES: C[C@H](O)C(=O)N1CCN(c2ccc3c(n2)-c2cc(-c4ncnn4-c4ccc(F)cc4F)sc2CCO3)CC1
• InChI: InChI=1S/C26H24F2N6O3S/c1-15(35)26(36)33-9-7-32(8-10-33)23-5-4-20-24(31-23)17-13-22(38-21(17)6-11-37-20)25-29-14-30-34(25)19-3-2-16(27)12-18(19)28/h2-5,12-15,35H,6-11H2,1H3/t15-/m0/s1
• InChIKey: HVSVODKDELXNQJ-HNNXBMFYSA-N
• XLogP: 3.30
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one?

The IUPAC name of (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one (CID 123612844) is (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one.

What is the SMILES notation for (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one?

The canonical SMILES for (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one is C[C@H](O)C(=O)N1CCN(c2ccc3c(n2)-c2cc(-c4ncnn4-c4ccc(F)cc4F)sc2CCO3)CC1.

What is the InChIKey of (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one?

The InChIKey is HVSVODKDELXNQJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H24F2N6O3S/c1-15(35)26(36)33-9-7-32(8-10-33)23-5-4-20-24(31-23)17-13-22(38-21(17)6-11-37-20)25-29-14-30-34(25)19-3-2-16(27)12-18(19)28/h2-5,12-15,35H,6-11H2,1H3/t15-/m0/s1.

What are the key properties of (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one?

(2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 538.58 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[4-[2-(2,4-difluorophenyl)-1,2,4-triazol-3-yl]-9-oxa-5-thia-14-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-13-yl]piperazin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 123612844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).