2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole

C20H29N3OS — CID 98857542

IUPAC2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole
SMILESCc1nc(COc2ccc(CN3CCN(C)C[C@H]3C(C)C)cc2)cs1
InChIInChI=1S/C20H29N3OS/c1-15(2)20-12-22(4)9-10-23(20)11-17-5-7-19(8-6-17)24-13-18-14-25-16(3)21-18/h5-8,14-15,20H,9-13H2,1-4H3/t20-/m0/s1
InChIKeyKFMPBRJAUNHGES-FQEVSTJZSA-N
MW359.54 g/mol
LogP3.80
Rot. Bonds6

About 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole

2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole (PubChem CID 98857542) has the molecular formula C20H29N3OS and a molecular weight of 359.54 g/mol. Its IUPAC name is 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole
PubChem CID98857542
Molecular FormulaC20H29N3OS
Molecular Weight359.54 g/mol
Exact Mass359.20
IUPAC Name2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole
SMILESCc1nc(COc2ccc(CN3CCN(C)C[C@H]3C(C)C)cc2)cs1
InChIInChI=1S/C20H29N3OS/c1-15(2)20-12-22(4)9-10-23(20)11-17-5-7-19(8-6-17)24-13-18-14-25-16(3)21-18/h5-8,14-15,20H,9-13H2,1-4H3/t20-/m0/s1
InChIKeyKFMPBRJAUNHGES-FQEVSTJZSA-N
XLogP3.80
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole?
The IUPAC name of 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole (CID 98857542) is 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole.
What is the SMILES notation for 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole?
The canonical SMILES for 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole is Cc1nc(COc2ccc(CN3CCN(C)C[C@H]3C(C)C)cc2)cs1.
What is the InChIKey of 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole?
The InChIKey is KFMPBRJAUNHGES-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29N3OS/c1-15(2)20-12-22(4)9-10-23(20)11-17-5-7-19(8-6-17)24-13-18-14-25-16(3)21-18/h5-8,14-15,20H,9-13H2,1-4H3/t20-/m0/s1.
What are the key properties of 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole?
2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole has a molecular weight of 359.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[4-[[(2R)-4-methyl-2-propan-2-ylpiperazin-1-yl]methyl]phenoxy]methyl]-1,3-thiazole is sourced from PubChem (CID 98857542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).