4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine

C28H31N5OS — CID 138571214

IUPAC4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine
SMILESCc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOCC5)cc4)s2)CC3)c(C)n1
InChIInChI=1S/C28H31N5OS/c1-20-18-33(21(2)30-20)26-8-5-23-9-10-32(19-24(23)16-26)28-29-17-27(35-28)15-22-3-6-25(7-4-22)31-11-13-34-14-12-31/h3-8,16-18H,9-15,19H2,1-2H3
InChIKeyZFYSHIJEBISWCL-UHFFFAOYSA-N
MW485.66 g/mol
LogP4.94
Rot. Bonds5

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

4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine (PubChem CID 138571214) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine.

Molecular Properties

Compound Name4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine
PubChem CID138571214
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC Name4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine
SMILESCc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOCC5)cc4)s2)CC3)c(C)n1
InChIInChI=1S/C28H31N5OS/c1-20-18-33(21(2)30-20)26-8-5-23-9-10-32(19-24(23)16-26)28-29-17-27(35-28)15-22-3-6-25(7-4-22)31-11-13-34-14-12-31/h3-8,16-18H,9-15,19H2,1-2H3
InChIKeyZFYSHIJEBISWCL-UHFFFAOYSA-N
XLogP4.94
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.66
LogP ≤ 54.94
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 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine?
The IUPAC name of 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine (CID 138571214) is 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine.
What is the SMILES notation for 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine?
The canonical SMILES for 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine is Cc1cn(-c2ccc3c(c2)CN(c2ncc(Cc4ccc(N5CCOCC5)cc4)s2)CC3)c(C)n1.
What is the InChIKey of 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine?
The InChIKey is ZFYSHIJEBISWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5OS/c1-20-18-33(21(2)30-20)26-8-5-23-9-10-32(19-24(23)16-26)28-29-17-27(35-28)15-22-3-6-25(7-4-22)31-11-13-34-14-12-31/h3-8,16-18H,9-15,19H2,1-2H3.
What are the key properties of 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine?
4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine has a molecular weight of 485.66 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-[7-(2,4-dimethylimidazol-1-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-1,3-thiazol-5-yl]methyl]phenyl]morpholine is sourced from PubChem (CID 138571214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).