N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine

C24H28N4O3S — CID 71262157

IUPACN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2
InChIInChI=1S/C24H28N4O3S/c1-16-4-6-20-19(9-16)21(26-13-24(25)14-31-15-24)11-23(27-20)28-7-8-32(29,30)22-10-17(2)3-5-18(22)12-28/h3-6,9-11H,7-8,12-15,25H2,1-2H3,(H,26,27)
InChIKeyZLGHYLHGGZQCSW-UHFFFAOYSA-N
MW452.58 g/mol
LogP2.79
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine (PubChem CID 71262157) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
PubChem CID71262157
Molecular FormulaC24H28N4O3S
Molecular Weight452.58 g/mol
Exact Mass452.19
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2
InChIInChI=1S/C24H28N4O3S/c1-16-4-6-20-19(9-16)21(26-13-24(25)14-31-15-24)11-23(27-20)28-7-8-32(29,30)22-10-17(2)3-5-18(22)12-28/h3-6,9-11H,7-8,12-15,25H2,1-2H3,(H,26,27)
InChIKeyZLGHYLHGGZQCSW-UHFFFAOYSA-N
XLogP2.79
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine (CID 71262157) is N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine is Cc1ccc2c(c1)S(=O)(=O)CCN(c1cc(NCC3(N)COC3)c3cc(C)ccc3n1)C2.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
The InChIKey is ZLGHYLHGGZQCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-16-4-6-20-19(9-16)21(26-13-24(25)14-31-15-24)11-23(27-20)28-7-8-32(29,30)22-10-17(2)3-5-18(22)12-28/h3-6,9-11H,7-8,12-15,25H2,1-2H3,(H,26,27).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine has a molecular weight of 452.58 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-amine is sourced from PubChem (CID 71262157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).