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

C26H27N5OS — CID 138571266

IUPAC4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)c1
InChIInChI=1S/C26H27N5OS/c1-9-28-31(10-1)23-5-2-20(3-6-23)16-25-18-27-26(33-25)30-11-8-21-4-7-24(17-22(21)19-30)29-12-14-32-15-13-29/h1-7,9-10,17-18H,8,11-16,19H2
InChIKeyHTUITQBIGWGRDP-UHFFFAOYSA-N
MW457.60 g/mol
LogP4.32
Rot. Bonds5

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

4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (PubChem CID 138571266) has the molecular formula C26H27N5OS and a molecular weight of 457.60 g/mol. Its IUPAC name is 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.

Molecular Properties

Compound Name4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
PubChem CID138571266
Molecular FormulaC26H27N5OS
Molecular Weight457.60 g/mol
Exact Mass457.19
IUPAC Name4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine
SMILESc1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)c1
InChIInChI=1S/C26H27N5OS/c1-9-28-31(10-1)23-5-2-20(3-6-23)16-25-18-27-26(33-25)30-11-8-21-4-7-24(17-22(21)19-30)29-12-14-32-15-13-29/h1-7,9-10,17-18H,8,11-16,19H2
InChIKeyHTUITQBIGWGRDP-UHFFFAOYSA-N
XLogP4.32
TPSA46.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 54.32
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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Related Compounds

7-(2,4-dimethyl-1H-imidazol-1-yl)-2-(5-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,3-thiazol-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 138571253
N-(4-morpholin-4-yl-2-pyridinyl)-5-[5-(1H-pyrazol-4-yl)-3-pyridinyl]-1,3-thiazol-2-amine
CID 15979395
US11459321, Example 73
CID 138571167
US11459321, Example 50
CID 138571173
US11459321, Example 9
CID 138571186
US11459321, Example 35
CID 138571194
US11459321, Example 24
CID 138571203
US11459321, Example 26
CID 138571204
US11459321, Example 25
CID 138571205
US11459321, Example 31
CID 138571211
US11459321, Example 46
CID 138571214
US11459321, Example 47
CID 138571215

Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The IUPAC name of 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine (CID 138571266) is 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine.
What is the SMILES notation for 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The canonical SMILES for 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is c1cnn(-c2ccc(Cc3cnc(N4CCc5ccc(N6CCOCC6)cc5C4)s3)cc2)c1.
What is the InChIKey of 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
The InChIKey is HTUITQBIGWGRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5OS/c1-9-28-31(10-1)23-5-2-20(3-6-23)16-25-18-27-26(33-25)30-11-8-21-4-7-24(17-22(21)19-30)29-12-14-32-15-13-29/h1-7,9-10,17-18H,8,11-16,19H2.
What are the key properties of 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine?
4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine has a molecular weight of 457.60 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-[(4-pyrazol-1-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-yl]morpholine is sourced from PubChem (CID 138571266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).