N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine

C30H42N6O4S — CID 156649675

IUPACN-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
SMILESCCOCCOCCOCCN1CC(N)(CNc2nc(N3CCS(=O)c4ccccc4C3)nc3ccc(C)cc23)C1
InChIInChI=1S/C30H42N6O4S/c1-3-38-13-14-40-16-15-39-12-10-35-21-30(31,22-35)20-32-28-25-18-23(2)8-9-26(25)33-29(34-28)36-11-17-41(37)27-7-5-4-6-24(27)19-36/h4-9,18H,3,10-17,19-22,31H2,1-2H3,(H,32,33,34)
InChIKeyXZVOSMDLSNQBIX-UHFFFAOYSA-N
MW582.77 g/mol
LogP2.56
Rot. Bonds14

About N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine

N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine (PubChem CID 156649675) has the molecular formula C30H42N6O4S and a molecular weight of 582.77 g/mol. Its IUPAC name is N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound NameN-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
PubChem CID156649675
Molecular FormulaC30H42N6O4S
Molecular Weight582.77 g/mol
Exact Mass582.30
IUPAC NameN-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
SMILESCCOCCOCCOCCN1CC(N)(CNc2nc(N3CCS(=O)c4ccccc4C3)nc3ccc(C)cc23)C1
InChIInChI=1S/C30H42N6O4S/c1-3-38-13-14-40-16-15-39-12-10-35-21-30(31,22-35)20-32-28-25-18-23(2)8-9-26(25)33-29(34-28)36-11-17-41(37)27-7-5-4-6-24(27)19-36/h4-9,18H,3,10-17,19-22,31H2,1-2H3,(H,32,33,34)
InChIKeyXZVOSMDLSNQBIX-UHFFFAOYSA-N
XLogP2.56
TPSA115.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.77
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
The IUPAC name of N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine (CID 156649675) is N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine.
What is the SMILES notation for N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
The canonical SMILES for N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine is CCOCCOCCOCCN1CC(N)(CNc2nc(N3CCS(=O)c4ccccc4C3)nc3ccc(C)cc23)C1.
What is the InChIKey of N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
The InChIKey is XZVOSMDLSNQBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4S/c1-3-38-13-14-40-16-15-39-12-10-35-21-30(31,22-35)20-32-28-25-18-23(2)8-9-26(25)33-29(34-28)36-11-17-41(37)27-7-5-4-6-24(27)19-36/h4-9,18H,3,10-17,19-22,31H2,1-2H3,(H,32,33,34).
What are the key properties of N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine has a molecular weight of 582.77 g/mol, XLogP of 2.56, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 156649675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).