1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

C23H28N4OS — CID 100647401

IUPAC1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESCN(Cc1cccnc1)Cc1nc(C2(O)CCN(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C23H28N4OS/c1-26(15-20-8-5-11-24-14-20)17-22-25-21(18-29-22)23(28)9-12-27(13-10-23)16-19-6-3-2-4-7-19/h2-8,11,14,18,28H,9-10,12-13,15-17H2,1H3
InChIKeyQETXRRFOVLIYNG-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.65
Rot. Bonds7

About 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol

1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (PubChem CID 100647401) has the molecular formula C23H28N4OS and a molecular weight of 408.57 g/mol. Its IUPAC name is 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
PubChem CID100647401
Molecular FormulaC23H28N4OS
Molecular Weight408.57 g/mol
Exact Mass408.20
IUPAC Name1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol
SMILESCN(Cc1cccnc1)Cc1nc(C2(O)CCN(Cc3ccccc3)CC2)cs1
InChIInChI=1S/C23H28N4OS/c1-26(15-20-8-5-11-24-14-20)17-22-25-21(18-29-22)23(28)9-12-27(13-10-23)16-19-6-3-2-4-7-19/h2-8,11,14,18,28H,9-10,12-13,15-17H2,1H3
InChIKeyQETXRRFOVLIYNG-UHFFFAOYSA-N
XLogP3.65
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The IUPAC name of 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol (CID 100647401) is 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The canonical SMILES for 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is CN(Cc1cccnc1)Cc1nc(C2(O)CCN(Cc3ccccc3)CC2)cs1.
What is the InChIKey of 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
The InChIKey is QETXRRFOVLIYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4OS/c1-26(15-20-8-5-11-24-14-20)17-22-25-21(18-29-22)23(28)9-12-27(13-10-23)16-19-6-3-2-4-7-19/h2-8,11,14,18,28H,9-10,12-13,15-17H2,1H3.
What are the key properties of 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol?
1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol has a molecular weight of 408.57 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[2-[[methyl(pyridin-3-ylmethyl)amino]methyl]-1,3-thiazol-4-yl]piperidin-4-ol is sourced from PubChem (CID 100647401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).