4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol

C26H31N3O2S — CID 100646535

IUPAC4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(CN2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)cc1
InChIInChI=1S/C26H31N3O2S/c1-31-23-8-6-20(7-9-23)16-28-14-11-26(30,12-15-28)24-19-32-25(27-24)18-29-13-10-21-4-2-3-5-22(21)17-29/h2-9,19,30H,10-18H2,1H3
InChIKeyVFARGISFPVFTQS-UHFFFAOYSA-N
MW449.62 g/mol
LogP4.19
Rot. Bonds6

About 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol

4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol (PubChem CID 100646535) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
PubChem CID100646535
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol
SMILESCOc1ccc(CN2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)cc1
InChIInChI=1S/C26H31N3O2S/c1-31-23-8-6-20(7-9-23)16-28-14-11-26(30,12-15-28)24-19-32-25(27-24)18-29-13-10-21-4-2-3-5-22(21)17-29/h2-9,19,30H,10-18H2,1H3
InChIKeyVFARGISFPVFTQS-UHFFFAOYSA-N
XLogP4.19
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The IUPAC name of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol (CID 100646535) is 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol.
What is the SMILES notation for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The canonical SMILES for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol is COc1ccc(CN2CCC(O)(c3csc(CN4CCc5ccccc5C4)n3)CC2)cc1.
What is the InChIKey of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
The InChIKey is VFARGISFPVFTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-31-23-8-6-20(7-9-23)16-28-14-11-26(30,12-15-28)24-19-32-25(27-24)18-29-13-10-21-4-2-3-5-22(21)17-29/h2-9,19,30H,10-18H2,1H3.
What are the key properties of 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol?
4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol has a molecular weight of 449.62 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazol-4-yl]-1-[(4-methoxyphenyl)methyl]piperidin-4-ol is sourced from PubChem (CID 100646535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).