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

C21H24N4O2S — CID 71255164

IUPACN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCN)c2c1
InChIInChI=1S/C21H24N4O2S/c1-15-6-7-18-17(12-15)19(23-9-8-22)13-21(24-18)25-10-11-28(26,27)20-5-3-2-4-16(20)14-25/h2-7,12-13H,8-11,14,22H2,1H3,(H,23,24)
InChIKeyMAEZLZJVRSSWHN-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.71
Rot. Bonds4

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

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine (PubChem CID 71255164) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
PubChem CID71255164
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine
SMILESCc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCN)c2c1
InChIInChI=1S/C21H24N4O2S/c1-15-6-7-18-17(12-15)19(23-9-8-22)13-21(24-18)25-10-11-28(26,27)20-5-3-2-4-16(20)14-25/h2-7,12-13H,8-11,14,22H2,1H3,(H,23,24)
InChIKeyMAEZLZJVRSSWHN-UHFFFAOYSA-N
XLogP2.71
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]ethane-1,2-diamine?
The IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine (CID 71255164) is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-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]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine is Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCN)c2c1.
What is the InChIKey of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
The InChIKey is MAEZLZJVRSSWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-6-7-18-17(12-15)19(23-9-8-22)13-21(24-18)25-10-11-28(26,27)20-5-3-2-4-16(20)14-25/h2-7,12-13H,8-11,14,22H2,1H3,(H,23,24).
What are the key properties of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine?
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-6-methylquinolin-4-yl]ethane-1,2-diamine has a molecular weight of 396.52 g/mol, XLogP of 2.71, 4 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]ethane-1,2-diamine is sourced from PubChem (CID 71255164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).