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

C24H30N4O2S — CID 71255029

IUPACN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCCN)c2c1
InChIInChI=1S/C24H30N4O2S/c1-18-9-10-21-20(15-18)22(26-12-6-2-5-11-25)16-24(27-21)28-13-14-31(29,30)23-8-4-3-7-19(23)17-28/h3-4,7-10,15-16H,2,5-6,11-14,17,25H2,1H3,(H,26,27)
InChIKeyLBLMPSYNGMTEEK-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.88
Rot. Bonds7

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

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine (PubChem CID 71255029) has the molecular formula C24H30N4O2S and a molecular weight of 438.60 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine
PubChem CID71255029
Molecular FormulaC24H30N4O2S
Molecular Weight438.60 g/mol
Exact Mass438.21
IUPAC NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCCN)c2c1
InChIInChI=1S/C24H30N4O2S/c1-18-9-10-21-20(15-18)22(26-12-6-2-5-11-25)16-24(27-21)28-13-14-31(29,30)23-8-4-3-7-19(23)17-28/h3-4,7-10,15-16H,2,5-6,11-14,17,25H2,1H3,(H,26,27)
InChIKeyLBLMPSYNGMTEEK-UHFFFAOYSA-N
XLogP3.88
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.88
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]pentane-1,5-diamine?
The IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine (CID 71255029) is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-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]pentane-1,5-diamine?
The canonical SMILES for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCCCCN)c2c1.
What is the InChIKey of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine?
The InChIKey is LBLMPSYNGMTEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S/c1-18-9-10-21-20(15-18)22(26-12-6-2-5-11-25)16-24(27-21)28-13-14-31(29,30)23-8-4-3-7-19(23)17-28/h3-4,7-10,15-16H,2,5-6,11-14,17,25H2,1H3,(H,26,27).
What are the key properties of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine?
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]pentane-1,5-diamine has a molecular weight of 438.60 g/mol, XLogP of 3.88, 7 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]pentane-1,5-diamine is sourced from PubChem (CID 71255029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).