N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine

C22H21N4O2PS — CID 146438260

IUPACN-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESC=CCP(=O)(CC=C)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OC
InChIInChI=1S/C22H21N4O2PS/c1-4-8-29(27,9-5-2)20-11-16-17(12-19(20)28-3)23-13-24-22(16)26-15-6-7-21-18(10-15)25-14-30-21/h4-7,10-14H,1-2,8-9H2,3H3,(H,23,24,26)
InChIKeyFBQDRQAXHVKOFS-UHFFFAOYSA-N
MW436.48 g/mol
LogP5.35
Rot. Bonds8

About N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine

N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine (PubChem CID 146438260) has the molecular formula C22H21N4O2PS and a molecular weight of 436.48 g/mol. Its IUPAC name is N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
PubChem CID146438260
Molecular FormulaC22H21N4O2PS
Molecular Weight436.48 g/mol
Exact Mass436.11
IUPAC NameN-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
SMILESC=CCP(=O)(CC=C)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OC
InChIInChI=1S/C22H21N4O2PS/c1-4-8-29(27,9-5-2)20-11-16-17(12-19(20)28-3)23-13-24-22(16)26-15-6-7-21-18(10-15)25-14-30-21/h4-7,10-14H,1-2,8-9H2,3H3,(H,23,24,26)
InChIKeyFBQDRQAXHVKOFS-UHFFFAOYSA-N
XLogP5.35
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.48
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-dimethylphosphoryl-7-methoxyquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 146437991
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
CID 171088906
N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123436
N-[6-tert-butylsulfonyl-7-(2-chloroethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 89410811
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrochloride
CID 127255891
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl hydrogen sulfate
CID 155558771
2-[4-(1,3-benzothiazol-5-ylamino)-6-tert-butylsulfonylquinazolin-7-yl]oxyethyl dihydrogen phosphate;hydrate;hydrochloride
CID 73389550
N-[7-chloro-6-(6-methoxy-2-pyridinyl)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 177371830
N-[6-tert-butylsulfinyl-7-(2-methylsulfonylethoxy)quinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 129175550

Frequently Asked Questions

What is the IUPAC name of N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine?
The IUPAC name of N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine (CID 146438260) is N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine?
The canonical SMILES for N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine is C=CCP(=O)(CC=C)c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1OC.
What is the InChIKey of N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine?
The InChIKey is FBQDRQAXHVKOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N4O2PS/c1-4-8-29(27,9-5-2)20-11-16-17(12-19(20)28-3)23-13-24-22(16)26-15-6-7-21-18(10-15)25-14-30-21/h4-7,10-14H,1-2,8-9H2,3H3,(H,23,24,26).
What are the key properties of N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine?
N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine has a molecular weight of 436.48 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine is sourced from PubChem (CID 146438260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).