4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine

C16H13N5OS — CID 171088906

IUPAC4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3ccc4ncsc4c3)c2cc1N
InChIInChI=1S/C16H13N5OS/c1-22-14-6-13-10(5-11(14)17)16(19-7-18-13)21-9-2-3-12-15(4-9)23-8-20-12/h2-8H,17H2,1H3,(H,18,19,21)
InChIKeyLTCIRAVYRFLWTG-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.57
Rot. Bonds3

About 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine

4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine (PubChem CID 171088906) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
PubChem CID171088906
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
SMILESCOc1cc2ncnc(Nc3ccc4ncsc4c3)c2cc1N
InChIInChI=1S/C16H13N5OS/c1-22-14-6-13-10(5-11(14)17)16(19-7-18-13)21-9-2-3-12-15(4-9)23-8-20-12/h2-8H,17H2,1H3,(H,18,19,21)
InChIKeyLTCIRAVYRFLWTG-UHFFFAOYSA-N
XLogP3.57
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-(7-bromo-6-chloroquinazolin-4-yl)-1,3-benzothiazol-6-amine
CID 171089475
N-(6-dimethylphosphoryl-7-methoxyquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 146437991
4-N-(3-ethenylphenyl)-7-methoxyquinazoline-4,6-diamine
CID 127255387
4-N-[4-fluoro-3-(iodomethyl)phenyl]-7-methoxyquinazoline-4,6-diamine
CID 129137091
1-[4-[4-(1,3-benzothiazol-6-ylamino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]propan-1-one
CID 171089383
N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 146438260
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
2-N-(1,3-benzothiazol-6-yl)-3-methylpyridine-2,5-diamine
CID 107802776
4-N-(1,3-benzothiazol-6-yl)-5-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 107801945
1-N-(1,3-benzothiazol-6-yl)benzene-1,2,4-triamine
CID 12685915
N-methoxy-1,3-benzothiazol-6-amine
CID 90120001

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine?
The IUPAC name of 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine (CID 171088906) is 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine.
What is the SMILES notation for 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine?
The canonical SMILES for 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine is COc1cc2ncnc(Nc3ccc4ncsc4c3)c2cc1N.
What is the InChIKey of 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine?
The InChIKey is LTCIRAVYRFLWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c1-22-14-6-13-10(5-11(14)17)16(19-7-18-13)21-9-2-3-12-15(4-9)23-8-20-12/h2-8H,17H2,1H3,(H,18,19,21).
What are the key properties of 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine?
4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine has a molecular weight of 323.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine is sourced from PubChem (CID 171088906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).