2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine

C21H12N6S — CID 164732253

IUPAC2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine
SMILES[C-]#[N+]c1nc2ccc(Nc3nc(-c4ccncc4)nc4ccccc34)cc2s1
InChIInChI=1S/C21H12N6S/c1-22-21-26-17-7-6-14(12-18(17)28-21)24-20-15-4-2-3-5-16(15)25-19(27-20)13-8-10-23-11-9-13/h2-12H,(H,24,25,27)
InChIKeyAGSUPUYWADZOOL-UHFFFAOYSA-N
MW380.44 g/mol
LogP5.60
Rot. Bonds3

About 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine

2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine (PubChem CID 164732253) has the molecular formula C21H12N6S and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine
PubChem CID164732253
Molecular FormulaC21H12N6S
Molecular Weight380.44 g/mol
Exact Mass380.08
IUPAC Name2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine
SMILES[C-]#[N+]c1nc2ccc(Nc3nc(-c4ccncc4)nc4ccccc34)cc2s1
InChIInChI=1S/C21H12N6S/c1-22-21-26-17-7-6-14(12-18(17)28-21)24-20-15-4-2-3-5-16(15)25-19(27-20)13-8-10-23-11-9-13/h2-12H,(H,24,25,27)
InChIKeyAGSUPUYWADZOOL-UHFFFAOYSA-N
XLogP5.60
TPSA67.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

N-(3-fluoro-4-pyridin-4-ylphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 70789702
N-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789698
2-phenyl-N-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-amine
CID 11771006
N-[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-2-pyridin-4-ylquinazolin-4-amine
CID 70789671
3-[(2-phenylquinazolin-4-yl)amino]benzoic acid;hydrochloride
CID 2894714
2-phenyl-N-pyridin-4-ylpyrido[4,3-d]pyrimidin-4-amine
CID 11162349
N-(2,2-diphenylethyl)-2-pyridin-4-ylquinazolin-4-amine
CID 121377208
N-(4-phenoxyphenyl)-2-phenylquinazolin-4-amine
CID 11567274
2-(4-fluorophenyl)-N-(4-methylphenyl)quinazolin-4-amine
CID 135058525
4-nitro-2-[(2-pyridin-4-ylquinazolin-4-yl)amino]phenol
CID 137206086
N-(2,4-dimethoxyphenyl)-2-pyridin-4-ylquinazolin-4-amine
CID 1126120
4-[4-(1H-isoindol-5-ylamino)quinazolin-2-yl]phenol
CID 164969444

Frequently Asked Questions

What is the IUPAC name of 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine?
The IUPAC name of 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine (CID 164732253) is 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine is [C-]#[N+]c1nc2ccc(Nc3nc(-c4ccncc4)nc4ccccc34)cc2s1.
What is the InChIKey of 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine?
The InChIKey is AGSUPUYWADZOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12N6S/c1-22-21-26-17-7-6-14(12-18(17)28-21)24-20-15-4-2-3-5-16(15)25-19(27-20)13-8-10-23-11-9-13/h2-12H,(H,24,25,27).
What are the key properties of 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine?
2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine has a molecular weight of 380.44 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyano-N-(2-pyridin-4-ylquinazolin-4-yl)-1,3-benzothiazol-6-amine is sourced from PubChem (CID 164732253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).