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

C26H28N4O3S — CID 138571211

IUPAC3-[2-[5-[(4-morpholin-4-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(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C26H28N4O3S/c31-26-30(11-14-33-26)23-6-3-20-7-8-29(18-21(20)16-23)25-27-17-24(34-25)15-19-1-4-22(5-2-19)28-9-12-32-13-10-28/h1-6,16-17H,7-15,18H2
InChIKeyLMTIJOIGBNDHIQ-UHFFFAOYSA-N
MW476.60 g/mol
LogP4.09
Rot. Bonds5

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

3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 138571211) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is 3-[2-[5-[(4-morpholin-4-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-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID138571211
Molecular FormulaC26H28N4O3S
Molecular Weight476.60 g/mol
Exact Mass476.19
IUPAC Name3-[2-[5-[(4-morpholin-4-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(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C26H28N4O3S/c31-26-30(11-14-33-26)23-6-3-20-7-8-29(18-21(20)16-23)25-27-17-24(34-25)15-19-1-4-22(5-2-19)28-9-12-32-13-10-28/h1-6,16-17H,7-15,18H2
InChIKeyLMTIJOIGBNDHIQ-UHFFFAOYSA-N
XLogP4.09
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-morpholin-4-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-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 138571211) is 3-[2-[5-[(4-morpholin-4-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-morpholin-4-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-morpholin-4-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(N4CCOCC4)cc3)s1)CC2.
What is the InChIKey of 3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is LMTIJOIGBNDHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3S/c31-26-30(11-14-33-26)23-6-3-20-7-8-29(18-21(20)16-23)25-27-17-24(34-25)15-19-1-4-22(5-2-19)28-9-12-32-13-10-28/h1-6,16-17H,7-15,18H2.
What are the key properties of 3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 476.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138571211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).