N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine

C18H17N4O2PS — CID 165123436

IUPACN-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine
SMILESCOc1cc2nncc(Nc3ccc4scnc4c3)c2cc1P(C)(C)=O
InChIInChI=1S/C18H17N4O2PS/c1-24-16-8-13-12(7-17(16)25(2,3)23)15(9-20-22-13)21-11-4-5-18-14(6-11)19-10-26-18/h4-10H,1-3H3,(H,21,22)
InChIKeyBFSIANWYODIRPT-UHFFFAOYSA-N
MW384.40 g/mol
LogP4.24
Rot. Bonds4

About N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine

N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine (PubChem CID 165123436) has the molecular formula C18H17N4O2PS and a molecular weight of 384.40 g/mol. Its IUPAC name is N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine.

Molecular Properties

Compound NameN-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine
PubChem CID165123436
Molecular FormulaC18H17N4O2PS
Molecular Weight384.40 g/mol
Exact Mass384.08
IUPAC NameN-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine
SMILESCOc1cc2nncc(Nc3ccc4scnc4c3)c2cc1P(C)(C)=O
InChIInChI=1S/C18H17N4O2PS/c1-24-16-8-13-12(7-17(16)25(2,3)23)15(9-20-22-13)21-11-4-5-18-14(6-11)19-10-26-18/h4-10H,1-3H3,(H,21,22)
InChIKeyBFSIANWYODIRPT-UHFFFAOYSA-N
XLogP4.24
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(6-dimethylphosphoryl-7-methoxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 165123357
N-(6-dimethylphosphoryl-7-methoxyquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 146437991
N-[6-bis(prop-2-enyl)phosphoryl-7-methoxyquinazolin-4-yl]-1,3-benzothiazol-5-amine
CID 146438260
N-(1,3-benzothiazol-5-yl)-3,4,5-trimethoxybenzamide
CID 18585505
ethane;N-(7-methoxy-6-methylquinazolin-4-yl)-1,3-benzothiazol-5-amine
CID 144534778
N-(6-methylsulfanyl-7-propan-2-yloxyquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 169214269
N-(6-bromoquinolin-4-yl)-1,3-benzothiazol-5-amine
CID 171618380
N-[7-(difluoromethoxy)-6-dimethylphosphanylquinolin-4-yl]-1,3-benzothiazol-5-amine
CID 165123386
N-(1,3-benzothiazol-5-yl)-2-methylthieno[2,3-g]quinolin-8-amine
CID 156805035
N-(2-chlorophenyl)-6,7-dimethoxycinnolin-4-amine
CID 69368648
4-(1,3-benzothiazol-5-ylamino)-N-(2-hydroxy-2-methylpropyl)-7-methoxyquinazoline-6-sulfonamide
CID 90282739
N-(1,3-benzothiazol-5-yl)-2,3-dimethylthieno[2,3-g]quinolin-8-amine
CID 156804970

Frequently Asked Questions

What is the IUPAC name of N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine?
The IUPAC name of N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine (CID 165123436) is N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine.
What is the SMILES notation for N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine?
The canonical SMILES for N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine is COc1cc2nncc(Nc3ccc4scnc4c3)c2cc1P(C)(C)=O.
What is the InChIKey of N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine?
The InChIKey is BFSIANWYODIRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N4O2PS/c1-24-16-8-13-12(7-17(16)25(2,3)23)15(9-20-22-13)21-11-4-5-18-14(6-11)19-10-26-18/h4-10H,1-3H3,(H,21,22).
What are the key properties of N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine?
N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine has a molecular weight of 384.40 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-dimethylphosphoryl-7-methoxycinnolin-4-yl)-1,3-benzothiazol-5-amine is sourced from PubChem (CID 165123436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).