2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine

C17H16N4OS — CID 175883645

IUPAC2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
SMILESNc1nc(N2CCS(=O)c3ccccc3C2)nc2ccccc12
InChIInChI=1S/C17H16N4OS/c18-16-13-6-2-3-7-14(13)19-17(20-16)21-9-10-23(22)15-8-4-1-5-12(15)11-21/h1-8H,9-11H2,(H2,18,19,20)
InChIKeyKQAUEIHTOJTEOM-UHFFFAOYSA-N
MW324.41 g/mol
LogP2.34
Rot. Bonds1

About 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine

2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine (PubChem CID 175883645) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
PubChem CID175883645
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
SMILESNc1nc(N2CCS(=O)c3ccccc3C2)nc2ccccc12
InChIInChI=1S/C17H16N4OS/c18-16-13-6-2-3-7-14(13)19-17(20-16)21-9-10-23(22)15-8-4-1-5-12(15)11-21/h1-8H,9-11H2,(H2,18,19,20)
InChIKeyKQAUEIHTOJTEOM-UHFFFAOYSA-N
XLogP2.34
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)quinazolin-4-amine
CID 133422406
2-thiomorpholin-4-ylquinazolin-4-amine
CID 123991658
2-(4-phenylpiperazin-1-yl)quinazolin-4-amine;hydrochloride
CID 52995741
2-(4-pyridin-2-ylpiperazin-1-yl)quinazolin-4-amine
CID 4907991
2-[4-(2-fluorophenyl)piperazin-1-yl]quinazolin-4-amine;hydrochloride
CID 52995833
2-(1-phenyl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl)quinazolin-4-amine
CID 154806379
N-[(3-aminooxetan-3-yl)methyl]-2-[(1R)-1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl]thieno[3,2-d]pyrimidin-4-amine
CID 71549078
1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidine-3-carboxylic acid
CID 118370284
N-[[3-amino-1-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]azetidin-3-yl]methyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine
CID 156649675
4-(1,3-dihydroisoindol-2-yl)-2-piperidin-1-ylquinazoline;hydrochloride
CID 68738568
4-hydroxy-1-[6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-yl]pyrrolidin-2-one
CID 144525412
N-[2-(3-aminooxetan-3-yl)ethyl]-6-methyl-2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinolin-4-amine
CID 144525413

Frequently Asked Questions

What is the IUPAC name of 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
The IUPAC name of 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine (CID 175883645) is 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
The canonical SMILES for 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine is Nc1nc(N2CCS(=O)c3ccccc3C2)nc2ccccc12.
What is the InChIKey of 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
The InChIKey is KQAUEIHTOJTEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c18-16-13-6-2-3-7-14(13)19-17(20-16)21-9-10-23(22)15-8-4-1-5-12(15)11-21/h1-8H,9-11H2,(H2,18,19,20).
What are the key properties of 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine?
2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine has a molecular weight of 324.41 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-oxo-3,5-dihydro-2H-1λ4,4-benzothiazepin-4-yl)quinazolin-4-amine is sourced from PubChem (CID 175883645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).