3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

C27H30N4O2S — CID 158529514

IUPAC3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCCCC4)cc3)s1)CC2
InChIInChI=1S/C27H30N4O2S/c32-27-31(14-15-33-27)24-9-6-21-10-13-30(19-22(21)17-24)26-28-18-25(34-26)16-20-4-7-23(8-5-20)29-11-2-1-3-12-29/h4-9,17-18H,1-3,10-16,19H2
InChIKeyBMUJBZKAGWWTMV-UHFFFAOYSA-N
MW474.63 g/mol
LogP5.24
Rot. Bonds5

About 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one

3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 158529514) has the molecular formula C27H30N4O2S and a molecular weight of 474.63 g/mol. Its IUPAC name is 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID158529514
Molecular FormulaC27H30N4O2S
Molecular Weight474.63 g/mol
Exact Mass474.21
IUPAC Name3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCCCC4)cc3)s1)CC2
InChIInChI=1S/C27H30N4O2S/c32-27-31(14-15-33-27)24-9-6-21-10-13-30(19-22(21)17-24)26-28-18-25(34-26)16-20-4-7-23(8-5-20)29-11-2-1-3-12-29/h4-9,17-18H,1-3,10-16,19H2
InChIKeyBMUJBZKAGWWTMV-UHFFFAOYSA-N
XLogP5.24
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.63
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 158529514) is 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is O=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCCCC4)cc3)s1)CC2.
What is the InChIKey of 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is BMUJBZKAGWWTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2S/c32-27-31(14-15-33-27)24-9-6-21-10-13-30(19-22(21)17-24)26-28-18-25(34-26)16-20-4-7-23(8-5-20)29-11-2-1-3-12-29/h4-9,17-18H,1-3,10-16,19H2.
What are the key properties of 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 474.63 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(4-piperidin-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 158529514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).