4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol

C20H29N3O2S — CID 100642640

IUPAC4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol
SMILESCCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1
InChIInChI=1S/C20H29N3O2S/c1-3-22(4-2)14-19-21-18(15-26-19)20(25)9-11-23(12-10-20)13-16-7-5-6-8-17(16)24/h5-8,15,24-25H,3-4,9-14H2,1-2H3
InChIKeyGWAFZXZIRNQUSS-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.17
Rot. Bonds7

About 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol

4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol (PubChem CID 100642640) has the molecular formula C20H29N3O2S and a molecular weight of 375.54 g/mol. Its IUPAC name is 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol
PubChem CID100642640
Molecular FormulaC20H29N3O2S
Molecular Weight375.54 g/mol
Exact Mass375.20
IUPAC Name4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol
SMILESCCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1
InChIInChI=1S/C20H29N3O2S/c1-3-22(4-2)14-19-21-18(15-26-19)20(25)9-11-23(12-10-20)13-16-7-5-6-8-17(16)24/h5-8,15,24-25H,3-4,9-14H2,1-2H3
InChIKeyGWAFZXZIRNQUSS-UHFFFAOYSA-N
XLogP3.17
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol (CID 100642640) is 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol is CCN(CC)Cc1nc(C2(O)CCN(Cc3ccccc3O)CC2)cs1.
What is the InChIKey of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol?
The InChIKey is GWAFZXZIRNQUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O2S/c1-3-22(4-2)14-19-21-18(15-26-19)20(25)9-11-23(12-10-20)13-16-7-5-6-8-17(16)24/h5-8,15,24-25H,3-4,9-14H2,1-2H3.
What are the key properties of 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol?
4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol has a molecular weight of 375.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(diethylaminomethyl)-1,3-thiazol-4-yl]-1-[(2-hydroxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 100642640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).