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

C22H34N4O2S — CID 45225674

IUPAC1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCC(C)c1nc(CNCc2ccc(OCC(O)CN3CCN(C)CC3)cc2)cs1
InChIInChI=1S/C22H34N4O2S/c1-17(2)22-24-19(16-29-22)13-23-12-18-4-6-21(7-5-18)28-15-20(27)14-26-10-8-25(3)9-11-26/h4-7,16-17,20,23,27H,8-15H2,1-3H3
InChIKeySABYDQWOHQPPMU-UHFFFAOYSA-N
MW418.61 g/mol
LogP2.54
Rot. Bonds10

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

1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol (PubChem CID 45225674) has the molecular formula C22H34N4O2S and a molecular weight of 418.61 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
PubChem CID45225674
Molecular FormulaC22H34N4O2S
Molecular Weight418.61 g/mol
Exact Mass418.24
IUPAC Name1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol
SMILESCC(C)c1nc(CNCc2ccc(OCC(O)CN3CCN(C)CC3)cc2)cs1
InChIInChI=1S/C22H34N4O2S/c1-17(2)22-24-19(16-29-22)13-23-12-18-4-6-21(7-5-18)28-15-20(27)14-26-10-8-25(3)9-11-26/h4-7,16-17,20,23,27H,8-15H2,1-3H3
InChIKeySABYDQWOHQPPMU-UHFFFAOYSA-N
XLogP2.54
TPSA60.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.61
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol (CID 45225674) is 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol is CC(C)c1nc(CNCc2ccc(OCC(O)CN3CCN(C)CC3)cc2)cs1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
The InChIKey is SABYDQWOHQPPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2S/c1-17(2)22-24-19(16-29-22)13-23-12-18-4-6-21(7-5-18)28-15-20(27)14-26-10-8-25(3)9-11-26/h4-7,16-17,20,23,27H,8-15H2,1-3H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol?
1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol has a molecular weight of 418.61 g/mol, XLogP of 2.54, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-[4-[[(2-propan-2-yl-1,3-thiazol-4-yl)methylamino]methyl]phenoxy]propan-2-ol is sourced from PubChem (CID 45225674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).