N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine

C24H28N4O2S — CID 144525413

IUPACN-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCCC3(N)COC3)c2c1
InChIInChI=1S/C24H28N4O2S/c1-17-6-7-20-19(12-17)21(26-9-8-24(25)15-30-16-24)13-23(27-20)28-10-11-31(29)22-5-3-2-4-18(22)14-28/h2-7,12-13H,8-11,14-16,25H2,1H3,(H,26,27)
InChIKeyBKQNZRWBMUUUGR-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.20
Rot. Bonds5

About N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine

N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine (PubChem CID 144525413) has the molecular formula C24H28N4O2S and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine.

Molecular Properties

Compound NameN-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
PubChem CID144525413
Molecular FormulaC24H28N4O2S
Molecular Weight436.58 g/mol
Exact Mass436.19
IUPAC NameN-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCCC3(N)COC3)c2c1
InChIInChI=1S/C24H28N4O2S/c1-17-6-7-20-19(12-17)21(26-9-8-24(25)15-30-16-24)13-23(27-20)28-10-11-31(29)22-5-3-2-4-18(22)14-28/h2-7,12-13H,8-11,14-16,25H2,1H3,(H,26,27)
InChIKeyBKQNZRWBMUUUGR-UHFFFAOYSA-N
XLogP3.20
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
The IUPAC name of N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine (CID 144525413) is N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine.
What is the SMILES notation for N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
The canonical SMILES for N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine is Cc1ccc2nc(N3CCS(=O)c4ccccc4C3)cc(NCCC3(N)COC3)c2c1.
What is the InChIKey of N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
The InChIKey is BKQNZRWBMUUUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2S/c1-17-6-7-20-19(12-17)21(26-9-8-24(25)15-30-16-24)13-23(27-20)28-10-11-31(29)22-5-3-2-4-18(22)14-28/h2-7,12-13H,8-11,14-16,25H2,1H3,(H,26,27).
What are the key properties of N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine?
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine has a molecular weight of 436.58 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine is sourced from PubChem (CID 144525413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).