1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

C22H34N4O3S — CID 45210203

About 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol

1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (PubChem CID 45210203) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

Molecular Properties

• Compound Name: 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• PubChem CID: 45210203
• Molecular Formula: C22H34N4O3S
• Molecular Weight: 434.61 g/mol
• Exact Mass: 434.24
• IUPAC Name: 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
• SMILES: COc1ccc(CN(C)Cc2nc(C)cs2)cc1OCC(O)CN1CCN(C)CC1
• InChI: InChI=1S/C22H34N4O3S/c1-17-16-30-22(23-17)14-25(3)12-18-5-6-20(28-4)21(11-18)29-15-19(27)13-26-9-7-24(2)8-10-26/h5-6,11,16,19,27H,7-10,12-15H2,1-4H3
• InChIKey: SEKMFVMYXWLANN-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 61.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.61
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The IUPAC name of 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol (CID 45210203) is 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol.

What is the SMILES notation for 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The canonical SMILES for 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is COc1ccc(CN(C)Cc2nc(C)cs2)cc1OCC(O)CN1CCN(C)CC1.

What is the InChIKey of 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

The InChIKey is SEKMFVMYXWLANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-17-16-30-22(23-17)14-25(3)12-18-5-6-20(28-4)21(11-18)29-15-19(27)13-26-9-7-24(2)8-10-26/h5-6,11,16,19,27H,7-10,12-15H2,1-4H3.

What are the key properties of 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol?

1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol has a molecular weight of 434.61 g/mol, XLogP of 2.08, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-methoxy-5-[[methyl-[(4-methyl-1,3-thiazol-2-yl)methyl]amino]methyl]phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol is sourced from PubChem (CID 45210203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).