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

C20H22N4O2S — CID 71255202

IUPACN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2ccccc12
InChIInChI=1S/C20H22N4O2S/c21-9-10-22-18-13-20(23-17-7-3-2-6-16(17)18)24-11-12-27(25,26)19-8-4-1-5-15(19)14-24/h1-8,13H,9-12,14,21H2,(H,22,23)
InChIKeyJNACYIAAASPWDA-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.40
Rot. Bonds4

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

N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine (PubChem CID 71255202) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
PubChem CID71255202
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC NameN'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine
SMILESNCCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2ccccc12
InChIInChI=1S/C20H22N4O2S/c21-9-10-22-18-13-20(23-17-7-3-2-6-16(17)18)24-11-12-27(25,26)19-8-4-1-5-15(19)14-24/h1-8,13H,9-12,14,21H2,(H,22,23)
InChIKeyJNACYIAAASPWDA-UHFFFAOYSA-N
XLogP2.40
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.40
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)quinolin-4-yl]ethane-1,2-diamine?
The IUPAC name of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine (CID 71255202) is N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-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)quinolin-4-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine is NCCNc1cc(N2CCS(=O)(=O)c3ccccc3C2)nc2ccccc12.
What is the InChIKey of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine?
The InChIKey is JNACYIAAASPWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S/c21-9-10-22-18-13-20(23-17-7-3-2-6-16(17)18)24-11-12-27(25,26)19-8-4-1-5-15(19)14-24/h1-8,13H,9-12,14,21H2,(H,22,23).
What are the key properties of N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine?
N'-[2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinolin-4-yl]ethane-1,2-diamine has a molecular weight of 382.49 g/mol, XLogP of 2.40, 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)quinolin-4-yl]ethane-1,2-diamine is sourced from PubChem (CID 71255202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).