4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine

C24H32N4O2S — CID 123821784

IUPAC4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine
SMILESCC1=CC(C)C2N=C(N3CCS(=O)(=O)c4ccccc4C3)C/C(=N\CCCCN)C2=C1
InChIInChI=1S/C24H32N4O2S/c1-17-13-18(2)24-20(14-17)21(26-10-6-5-9-25)15-23(27-24)28-11-12-31(29,30)22-8-4-3-7-19(22)16-28/h3-4,7-8,13-14,18,24H,5-6,9-12,15-16,25H2,1-2H3/b26-21+
InChIKeyBPYWVESCAHZLOH-YYADALCUSA-N
MW440.61 g/mol
LogP3.15
Rot. Bonds4

About 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine

4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine (PubChem CID 123821784) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine.

Molecular Properties

Compound Name4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine
PubChem CID123821784
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine
SMILESCC1=CC(C)C2N=C(N3CCS(=O)(=O)c4ccccc4C3)C/C(=N\CCCCN)C2=C1
InChIInChI=1S/C24H32N4O2S/c1-17-13-18(2)24-20(14-17)21(26-10-6-5-9-25)15-23(27-24)28-11-12-31(29,30)22-8-4-3-7-19(22)16-28/h3-4,7-8,13-14,18,24H,5-6,9-12,15-16,25H2,1-2H3/b26-21+
InChIKeyBPYWVESCAHZLOH-YYADALCUSA-N
XLogP3.15
TPSA88.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine?
The IUPAC name of 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine (CID 123821784) is 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine.
What is the SMILES notation for 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine?
The canonical SMILES for 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine is CC1=CC(C)C2N=C(N3CCS(=O)(=O)c4ccccc4C3)C/C(=N\CCCCN)C2=C1.
What is the InChIKey of 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine?
The InChIKey is BPYWVESCAHZLOH-YYADALCUSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-17-13-18(2)24-20(14-17)21(26-10-6-5-9-25)15-23(27-24)28-11-12-31(29,30)22-8-4-3-7-19(22)16-28/h3-4,7-8,13-14,18,24H,5-6,9-12,15-16,25H2,1-2H3/b26-21+.
What are the key properties of 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine?
4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine has a molecular weight of 440.61 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6,8-dimethyl-8,8a-dihydro-3H-quinolin-4-ylidene]amino]butan-1-amine is sourced from PubChem (CID 123821784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).