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

C27H29N3O3S — CID 138571263

IUPAC3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(C4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C27H29N3O3S/c31-27-30(11-14-33-27)24-6-5-21-7-10-29(18-23(21)16-24)26-28-17-25(34-26)15-19-1-3-20(4-2-19)22-8-12-32-13-9-22/h1-6,16-17,22H,7-15,18H2
InChIKeyUOHIJUDOTQPPFN-UHFFFAOYSA-N
MW475.61 g/mol
LogP5.15
Rot. Bonds5

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

3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (PubChem CID 138571263) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is 3-[2-[5-[[4-(oxan-4-yl)phenyl]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-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
PubChem CID138571263
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC Name3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1ccc2c(c1)CN(c1ncc(Cc3ccc(C4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C27H29N3O3S/c31-27-30(11-14-33-27)24-6-5-21-7-10-29(18-23(21)16-24)26-28-17-25(34-26)15-19-1-3-20(4-2-19)22-8-12-32-13-9-22/h1-6,16-17,22H,7-15,18H2
InChIKeyUOHIJUDOTQPPFN-UHFFFAOYSA-N
XLogP5.15
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

US11459321, Example 50
CID 138571173
US11459321, Example 35
CID 138571194
US11459321, Example 57
CID 138571198
US11459321, Example 59
CID 138571199
US11459321, Example 34
CID 138571208
US11459321, Example 32
CID 138571210
US11459321, Example 31
CID 138571211
US11459321, Example 29
CID 138571223
US11459321, Example 36
CID 138571224
US11459321, Example 43
CID 138571258
US11459321, Example 33
CID 138571456
US11459321, Example 40
CID 138571545

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[[4-(oxan-4-yl)phenyl]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-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one (CID 138571263) is 3-[2-[5-[[4-(oxan-4-yl)phenyl]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-(oxan-4-yl)phenyl]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-(oxan-4-yl)phenyl]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(C4CCOCC4)cc3)s1)CC2.
What is the InChIKey of 3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
The InChIKey is UOHIJUDOTQPPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3S/c31-27-30(11-14-33-27)24-6-5-21-7-10-29(18-23(21)16-24)26-28-17-25(34-26)15-19-1-3-20(4-2-19)22-8-12-32-13-9-22/h1-6,16-17,22H,7-15,18H2.
What are the key properties of 3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one?
3-[2-[5-[[4-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one has a molecular weight of 475.61 g/mol, XLogP of 5.15, 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-(oxan-4-yl)phenyl]methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 138571263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).