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

C24H28N4OS — CID 164565241

IUPACN-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCNc1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C24H28N4OS/c1-25-21-5-4-19-8-9-28(17-20(19)15-21)24-26-16-23(30-24)14-18-2-6-22(7-3-18)27-10-12-29-13-11-27/h2-7,15-16,25H,8-14,17H2,1H3
InChIKeyZZUBAXBIBAOODQ-UHFFFAOYSA-N
MW420.58 g/mol
LogP4.17
Rot. Bonds5

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

N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (PubChem CID 164565241) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.

Molecular Properties

Compound NameN-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
PubChem CID164565241
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC NameN-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine
SMILESCNc1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2
InChIInChI=1S/C24H28N4OS/c1-25-21-5-4-19-8-9-28(17-20(19)15-21)24-26-16-23(30-24)14-18-2-6-22(7-3-18)27-10-12-29-13-11-27/h2-7,15-16,25H,8-14,17H2,1H3
InChIKeyZZUBAXBIBAOODQ-UHFFFAOYSA-N
XLogP4.17
TPSA40.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The IUPAC name of N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine (CID 164565241) is N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine.
What is the SMILES notation for N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The canonical SMILES for N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is CNc1ccc2c(c1)CN(c1ncc(Cc3ccc(N4CCOCC4)cc3)s1)CC2.
What is the InChIKey of N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
The InChIKey is ZZUBAXBIBAOODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-25-21-5-4-19-8-9-28(17-20(19)15-21)24-26-16-23(30-24)14-18-2-6-22(7-3-18)27-10-12-29-13-11-27/h2-7,15-16,25H,8-14,17H2,1H3.
What are the key properties of N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine?
N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine has a molecular weight of 420.58 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[5-[(4-morpholin-4-ylphenyl)methyl]-1,3-thiazol-2-yl]-3,4-dihydro-1H-isoquinolin-7-amine is sourced from PubChem (CID 164565241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).