N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine

C25H30N6O3S — CID 178180733

IUPACN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=NC4COC4)c4ccccc4C3)nc(NCC3(N)COC3)c2c1
InChIInChI=1S/C25H30N6O3S/c1-17-6-7-21-20(10-17)23(27-14-25(26)15-34-16-25)29-24(28-21)31-8-9-35(32,30-19-12-33-13-19)22-5-3-2-4-18(22)11-31/h2-7,10,19H,8-9,11-16,26H2,1H3,(H,27,28,29)
InChIKeyIWXFOIJMCCNRIN-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.32
Rot. Bonds5

About N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine

N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine (PubChem CID 178180733) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine
PubChem CID178180733
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC NameN-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine
SMILESCc1ccc2nc(N3CCS(=O)(=NC4COC4)c4ccccc4C3)nc(NCC3(N)COC3)c2c1
InChIInChI=1S/C25H30N6O3S/c1-17-6-7-21-20(10-17)23(27-14-25(26)15-34-16-25)29-24(28-21)31-8-9-35(32,30-19-12-33-13-19)22-5-3-2-4-18(22)11-31/h2-7,10,19H,8-9,11-16,26H2,1H3,(H,27,28,29)
InChIKeyIWXFOIJMCCNRIN-UHFFFAOYSA-N
XLogP2.32
TPSA114.96 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine?
The IUPAC name of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine (CID 178180733) is N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine.
What is the SMILES notation for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine?
The canonical SMILES for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine is Cc1ccc2nc(N3CCS(=O)(=NC4COC4)c4ccccc4C3)nc(NCC3(N)COC3)c2c1.
What is the InChIKey of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine?
The InChIKey is IWXFOIJMCCNRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-17-6-7-21-20(10-17)23(27-14-25(26)15-34-16-25)29-24(28-21)31-8-9-35(32,30-19-12-33-13-19)22-5-3-2-4-18(22)11-31/h2-7,10,19H,8-9,11-16,26H2,1H3,(H,27,28,29).
What are the key properties of N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine?
N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine has a molecular weight of 494.62 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-aminooxetan-3-yl)methyl]-6-methyl-2-[1-(oxetan-3-ylimino)-1-oxo-3,5-dihydro-2H-1λ6,4-benzothiazepin-4-yl]quinazolin-4-amine is sourced from PubChem (CID 178180733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).