N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine

C21H23N5O3S — CID 71262354

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine
SMILESNC1(CNc2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccncc23)COC1
InChIInChI=1S/C21H23N5O3S/c22-21(13-29-14-21)12-24-18-9-20(25-17-5-6-23-10-16(17)18)26-7-8-30(27,28)19-4-2-1-3-15(19)11-26/h1-6,9-10H,7-8,11-14,22H2,(H,24,25)
InChIKeyZKAAZTFEGINUQH-UHFFFAOYSA-N
MW425.51 g/mol
LogP1.56
Rot. Bonds4

About N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine (PubChem CID 71262354) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine
PubChem CID71262354
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine
SMILESNC1(CNc2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccncc23)COC1
InChIInChI=1S/C21H23N5O3S/c22-21(13-29-14-21)12-24-18-9-20(25-17-5-6-23-10-16(17)18)26-7-8-30(27,28)19-4-2-1-3-15(19)11-26/h1-6,9-10H,7-8,11-14,22H2,(H,24,25)
InChIKeyZKAAZTFEGINUQH-UHFFFAOYSA-N
XLogP1.56
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine with MolForge

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Related Compounds

Ziresovir
CID 71262247
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-7-fluoro-6-methylquinolin-4-amine
CID 71254420
N-[2-(1,1-Dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinolin-4-yl]ethane-1,2-diamine
CID 71255202
Syncytial Virus Inhibitor-1
CID 71255246
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-5-fluoro-6-methylquinolin-4-amine
CID 71255359
N-[(3-Aminooxetan-3-yl)methyl]-2-(8-methyl-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-quinolin-4-amine
CID 71255844
N-[(3-aminooxetan-3-yl)methyl]-6-chloro-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)quinolin-4-amine
CID 71255856
N-[(3-Aminooxetan-3-yl)methyl]-6-methyl-2-(8-methyl-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)quinolin-4-amine
CID 71262157
N-[(3-aminooxetan-3-yl)methyl]-2-(7-fluoro-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262158
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-7,8-difluoro-6-methylquinolin-4-amine
CID 71262175
N-[(3-Aminooxetan-3-yl)methyl]-2-(9-fluoro-1,1-dioxido-2,3-dihydro-1,4-benzothiazepin-4(5H)-yl)-6-methylquinolin-4-amine
CID 71262330
N-[(3-aminooxetan-3-yl)methyl]-2-(8-fluoro-1,1-dioxo-3,5-dihydro-2H-1lambda6,4-benzothiazepin-4-yl)-6-methylquinolin-4-amine
CID 71262331

Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine (CID 71262354) is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine is NC1(CNc2cc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccncc23)COC1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine?
The InChIKey is ZKAAZTFEGINUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-21(13-29-14-21)12-24-18-9-20(25-17-5-6-23-10-16(17)18)26-7-8-30(27,28)19-4-2-1-3-15(19)11-26/h1-6,9-10H,7-8,11-14,22H2,(H,24,25).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine has a molecular weight of 425.51 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)-1,6-naphthyridin-4-amine is sourced from PubChem (CID 71262354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).