(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol

C23H36N4O3S — CID 29150798

About (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol

(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol (PubChem CID 29150798) has the molecular formula C23H36N4O3S and a molecular weight of 448.63 g/mol. Its IUPAC name is (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• PubChem CID: 29150798
• Molecular Formula: C23H36N4O3S
• Molecular Weight: 448.63 g/mol
• Exact Mass: 448.25
• IUPAC Name: (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol
• SMILES: CCN1CCN(C[C@H](O)COc2ccc(CN(C)Cc3nc(C)cs3)cc2OC)CC1
• InChI: InChI=1S/C23H36N4O3S/c1-5-26-8-10-27(11-9-26)14-20(28)16-30-21-7-6-19(12-22(21)29-4)13-25(3)15-23-24-18(2)17-31-23/h6-7,12,17,20,28H,5,8-11,13-16H2,1-4H3/t20-/m0/s1
• InChIKey: YZDTXHXHDJHZNQ-FQEVSTJZSA-N
• XLogP: 2.47
• TPSA: 61.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.63
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The IUPAC name of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol (CID 29150798) is (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol.

What is the SMILES notation for (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The canonical SMILES for (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol is CCN1CCN(C[C@H](O)COc2ccc(CN(C)Cc3nc(C)cs3)cc2OC)CC1.

What is the InChIKey of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

The InChIKey is YZDTXHXHDJHZNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H36N4O3S/c1-5-26-8-10-27(11-9-26)14-20(28)16-30-21-7-6-19(12-22(21)29-4)13-25(3)15-23-24-18(2)17-31-23/h6-7,12,17,20,28H,5,8-11,13-16H2,1-4H3/t20-/m0/s1.

What are the key properties of (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol?

(2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol has a molecular weight of 448.63 g/mol, XLogP of 2.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-ethylpiperazin-1-yl)-3-[2-methoxy-4-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 29150798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).