N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine

C22H23F3N4O2S — CID 144525497

IUPACN'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
SMILESNCCCNc1cc(N2CCS(=O)c3ccccc3C2)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)31-16-6-7-18-17(12-16)19(27-9-3-8-26)13-21(28-18)29-10-11-32(30)20-5-2-1-4-15(20)14-29/h1-2,4-7,12-13H,3,8-11,14,26H2,(H,27,28)
InChIKeyODMDFCKCNZANSJ-UHFFFAOYSA-N
MW464.51 g/mol
LogP4.02
Rot. Bonds6

About N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine

N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine (PubChem CID 144525497) has the molecular formula C22H23F3N4O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
PubChem CID144525497
Molecular FormulaC22H23F3N4O2S
Molecular Weight464.51 g/mol
Exact Mass464.15
IUPAC NameN'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine
SMILESNCCCNc1cc(N2CCS(=O)c3ccccc3C2)nc2ccc(OC(F)(F)F)cc12
InChIInChI=1S/C22H23F3N4O2S/c23-22(24,25)31-16-6-7-18-17(12-16)19(27-9-3-8-26)13-21(28-18)29-10-11-32(30)20-5-2-1-4-15(20)14-29/h1-2,4-7,12-13H,3,8-11,14,26H2,(H,27,28)
InChIKeyODMDFCKCNZANSJ-UHFFFAOYSA-N
XLogP4.02
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine with MolForge

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Related Compounds

N-[4-(benzenesulfonyl)phenyl]-6-{4-[(2-methanesulfonylethyl)amino]butoxy}quinazolin-4-amine
CID 5329491
N-(6-methoxy-4-methylquinolin-2-yl)-N'-(thiophen-3-ylmethyl)propane-1,3-diamine
CID 9927967
N-[(3-Aminooxetan-3-yl)methyl]-2-(8-methoxy-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinolin-4-amine
CID 71254535
N-[(3-Aminooxetan-3-yl)methyl]-2-(7-methoxy-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinolin-4-amine
CID 71255111
N'-[6-methoxy-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255432
N-[(3-Aminooxetan-3-yl)methyl]-2-(9-methoxy-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinolin-4-amine
CID 86691412
(1S,3S)-N1-(6-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442053
(1R,3R)-N1-(6-methoxy-4-methylquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442054
(1S,3S)-N1-(6-methoxy-4-methylquinolin-2-yl)-N3-methyl-N3-(thiophen-3-ylmethyl)cyclopentane-1,3-diamine
CID 44442059
(1S,3S)-N1-(6-methoxyquinolin-2-yl)-N3-(thiophen-3-ylmethyl)cyclohexane-1,3-diamine
CID 44442065
6-methoxy-4-methyl-N-((1-(thiophen-3-ylmethyl)piperidin-3-yl)methyl)quinolin-2-amine
CID 44442060
(1S,3S)-N1-(6-methoxy-4-methylquinolin-2-yl)-N1-methyl-N3-(thiophen-3-ylmethyl)cyclopentane-1,3-diamine
CID 44442061

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine?
The IUPAC name of N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine (CID 144525497) is N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine?
The canonical SMILES for N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine is NCCCNc1cc(N2CCS(=O)c3ccccc3C2)nc2ccc(OC(F)(F)F)cc12.
What is the InChIKey of N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine?
The InChIKey is ODMDFCKCNZANSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N4O2S/c23-22(24,25)31-16-6-7-18-17(12-16)19(27-9-3-8-26)13-21(28-18)29-10-11-32(30)20-5-2-1-4-15(20)14-29/h1-2,4-7,12-13H,3,8-11,14,26H2,(H,27,28).
What are the key properties of N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine?
N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine has a molecular weight of 464.51 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)-6-(trifluoromethoxy)quinolin-4-yl]propane-1,3-diamine is sourced from PubChem (CID 144525497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).