5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole

C24H25N3OS — CID 87412046

IUPAC5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole
SMILES[C-]#[N+]c1cc(-c2ncc(-c3ccc4c(c3CC)CCNC4)s2)ccc1OC(C)C
InChIInChI=1S/C24H25N3OS/c1-5-18-19-10-11-26-13-17(19)6-8-20(18)23-14-27-24(29-23)16-7-9-22(28-15(2)3)21(12-16)25-4/h6-9,12,14-15,26H,5,10-11,13H2,1-3H3
InChIKeyMQNHKRPYDSSJOH-UHFFFAOYSA-N
MW403.55 g/mol
LogP6.02
Rot. Bonds5

About 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole

5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole (PubChem CID 87412046) has the molecular formula C24H25N3OS and a molecular weight of 403.55 g/mol. Its IUPAC name is 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole.

Molecular Properties

Compound Name5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole
PubChem CID87412046
Molecular FormulaC24H25N3OS
Molecular Weight403.55 g/mol
Exact Mass403.17
IUPAC Name5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole
SMILES[C-]#[N+]c1cc(-c2ncc(-c3ccc4c(c3CC)CCNC4)s2)ccc1OC(C)C
InChIInChI=1S/C24H25N3OS/c1-5-18-19-10-11-26-13-17(19)6-8-20(18)23-14-27-24(29-23)16-7-9-22(28-15(2)3)21(12-16)25-4/h6-9,12,14-15,26H,5,10-11,13H2,1-3H3
InChIKeyMQNHKRPYDSSJOH-UHFFFAOYSA-N
XLogP6.02
TPSA38.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.55
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole?
The IUPAC name of 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole (CID 87412046) is 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole.
What is the SMILES notation for 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole?
The canonical SMILES for 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole is [C-]#[N+]c1cc(-c2ncc(-c3ccc4c(c3CC)CCNC4)s2)ccc1OC(C)C.
What is the InChIKey of 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole?
The InChIKey is MQNHKRPYDSSJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3OS/c1-5-18-19-10-11-26-13-17(19)6-8-20(18)23-14-27-24(29-23)16-7-9-22(28-15(2)3)21(12-16)25-4/h6-9,12,14-15,26H,5,10-11,13H2,1-3H3.
What are the key properties of 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole?
5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole has a molecular weight of 403.55 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-ethyl-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-isocyano-4-propan-2-yloxyphenyl)-1,3-thiazole is sourced from PubChem (CID 87412046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).