N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine

C23H28N4O2S — CID 71255407

IUPACN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCN)c2c1
InChIInChI=1S/C23H28N4O2S/c1-17-8-9-20-19(14-17)21(25-11-5-4-10-24)15-23(26-20)27-12-13-30(28,29)22-7-3-2-6-18(22)16-27/h2-3,6-9,14-15H,4-5,10-13,16,24H2,1H3,(H,25,26)
InChIKeyWPTPJPJQMRFIMJ-UHFFFAOYSA-N
MW424.57 g/mol
LogP3.49
Rot. Bonds6

About N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine (PubChem CID 71255407) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine
PubChem CID71255407
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCN)c2c1
InChIInChI=1S/C23H28N4O2S/c1-17-8-9-20-19(14-17)21(25-11-5-4-10-24)15-23(26-20)27-12-13-30(28,29)22-7-3-2-6-18(22)16-27/h2-3,6-9,14-15H,4-5,10-13,16,24H2,1H3,(H,25,26)
InChIKeyWPTPJPJQMRFIMJ-UHFFFAOYSA-N
XLogP3.49
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine?
The IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine (CID 71255407) is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine?
The canonical SMILES for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCN)c2c1.
What is the InChIKey of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine?
The InChIKey is WPTPJPJQMRFIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-17-8-9-20-19(14-17)21(25-11-5-4-10-24)15-23(26-20)27-12-13-30(28,29)22-7-3-2-6-18(22)16-27/h2-3,6-9,14-15H,4-5,10-13,16,24H2,1H3,(H,25,26).
What are the key properties of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine?
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine has a molecular weight of 424.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]butane-1,4-diamine is sourced from PubChem (CID 71255407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).