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

C21H23N5O3S — CID 86691407

IUPACN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinazolin-4-amine
SMILESNC1(CNc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccccc23)COC1
InChIInChI=1S/C21H23N5O3S/c22-21(13-29-14-21)12-23-19-16-6-2-3-7-17(16)24-20(25-19)26-9-10-30(27,28)18-8-4-1-5-15(18)11-26/h1-8H,9-14,22H2,(H,23,24,25)
InChIKeyNOWKLGJWNFMZDQ-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)quinazolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinazolin-4-amine (PubChem CID 86691407) 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)quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinazolin-4-amine
PubChem CID86691407
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)quinazolin-4-amine
SMILESNC1(CNc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccccc23)COC1
InChIInChI=1S/C21H23N5O3S/c22-21(13-29-14-21)12-23-19-16-6-2-3-7-17(16)24-20(25-19)26-9-10-30(27,28)18-8-4-1-5-15(18)11-26/h1-8H,9-14,22H2,(H,23,24,25)
InChIKeyNOWKLGJWNFMZDQ-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

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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)quinazolin-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)quinazolin-4-amine (CID 86691407) is N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinazolin-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)quinazolin-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)quinazolin-4-amine is NC1(CNc2nc(N3CCS(=O)(=O)c4ccccc4C3)nc3ccccc23)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)quinazolin-4-amine?
The InChIKey is NOWKLGJWNFMZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c22-21(13-29-14-21)12-23-19-16-6-2-3-7-17(16)24-20(25-19)26-9-10-30(27,28)18-8-4-1-5-15(18)11-26/h1-8H,9-14,22H2,(H,23,24,25).
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)quinazolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-2-(1,1-dioxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl)quinazolin-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)quinazolin-4-amine is sourced from PubChem (CID 86691407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).