2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol

C22H28N4O2S — CID 45201173

IUPAC2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol
SMILESCc1cccc(CN2CCN(Cc3nc(-c4cccs4)oc3C)CC2CCO)n1
InChIInChI=1S/C22H28N4O2S/c1-16-5-3-6-18(23-16)13-26-10-9-25(14-19(26)8-11-27)15-20-17(2)28-22(24-20)21-7-4-12-29-21/h3-7,12,19,27H,8-11,13-15H2,1-2H3
InChIKeyIGZJRYIKLGQKHB-UHFFFAOYSA-N
MW412.56 g/mol
LogP3.48
Rot. Bonds7

About 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol

2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol (PubChem CID 45201173) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol
PubChem CID45201173
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol
SMILESCc1cccc(CN2CCN(Cc3nc(-c4cccs4)oc3C)CC2CCO)n1
InChIInChI=1S/C22H28N4O2S/c1-16-5-3-6-18(23-16)13-26-10-9-25(14-19(26)8-11-27)15-20-17(2)28-22(24-20)21-7-4-12-29-21/h3-7,12,19,27H,8-11,13-15H2,1-2H3
InChIKeyIGZJRYIKLGQKHB-UHFFFAOYSA-N
XLogP3.48
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol (CID 45201173) is 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol is Cc1cccc(CN2CCN(Cc3nc(-c4cccs4)oc3C)CC2CCO)n1.
What is the InChIKey of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol?
The InChIKey is IGZJRYIKLGQKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-16-5-3-6-18(23-16)13-26-10-9-25(14-19(26)8-11-27)15-20-17(2)28-22(24-20)21-7-4-12-29-21/h3-7,12,19,27H,8-11,13-15H2,1-2H3.
What are the key properties of 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol?
2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol has a molecular weight of 412.56 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(6-methyl-2-pyridinyl)methyl]-4-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45201173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).