N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine

C21H15N5O2S — CID 77107445

IUPACN-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine
SMILESC(=N/Nc1ccc2c(c1)OCO2)\c1cccc(-c2cnc(-c3cccnc3)s2)n1
InChIInChI=1S/C21H15N5O2S/c1-4-16(11-24-26-15-6-7-18-19(9-15)28-13-27-18)25-17(5-1)20-12-23-21(29-20)14-3-2-8-22-10-14/h1-12,26H,13H2/b24-11+
InChIKeyYWHZQTASYXKDBA-BHGWPJFGSA-N
MW401.45 g/mol
LogP4.44
Rot. Bonds5

About N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine

N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine (PubChem CID 77107445) has the molecular formula C21H15N5O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine
PubChem CID77107445
Molecular FormulaC21H15N5O2S
Molecular Weight401.45 g/mol
Exact Mass401.09
IUPAC NameN-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine
SMILESC(=N/Nc1ccc2c(c1)OCO2)\c1cccc(-c2cnc(-c3cccnc3)s2)n1
InChIInChI=1S/C21H15N5O2S/c1-4-16(11-24-26-15-6-7-18-19(9-15)28-13-27-18)25-17(5-1)20-12-23-21(29-20)14-3-2-8-22-10-14/h1-12,26H,13H2/b24-11+
InChIKeyYWHZQTASYXKDBA-BHGWPJFGSA-N
XLogP4.44
TPSA81.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine with MolForge

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Related Compounds

(E)-N-phenoxy-1-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methanimine
CID 77107044
N-(2-methyl-5-pyridin-3-ylthiophen-3-yl)-1,3-benzodioxol-5-amine
CID 174395896
5-pyridin-2-yl-2-pyridin-3-yl-1,3-thiazole
CID 71226275
2-pyridin-2-yl-6-(2-pyridin-3-yl-1,3-thiazol-5-yl)thieno[2,3-b]pyridine
CID 123407253
5-[6-(4-methylpyrazol-1-yl)-2-pyridinyl]-2-pyridin-3-yl-1,3-thiazole
CID 58416038
5-(1-methylpyrazolo[5,4-b]pyridin-6-yl)-2-pyridin-3-yl-1,3-thiazole
CID 123365126
N-(1,3-benzodioxol-5-yl)-2-pyridin-3-yloxyacetamide
CID 110863204
N-[(E)-[6-(1,3-benzodioxol-5-yl)-2-pyridinyl]methylideneamino]-4-hydroxybenzamide
CID 153406591
N-(1,3-benzodioxol-5-yl)-6-phenyl-2-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 126473562
N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-6-pyridin-3-ylthieno[3,2-d]pyrimidin-4-amine
CID 16657266
N-(1,3-benzodioxol-5-yl)isoquinolin-6-amine
CID 82582591
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-5-carbaldehyde
CID 61282299

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine (CID 77107445) is N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine is C(=N/Nc1ccc2c(c1)OCO2)\c1cccc(-c2cnc(-c3cccnc3)s2)n1.
What is the InChIKey of N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine?
The InChIKey is YWHZQTASYXKDBA-BHGWPJFGSA-N. The full InChI is InChI=1S/C21H15N5O2S/c1-4-16(11-24-26-15-6-7-18-19(9-15)28-13-27-18)25-17(5-1)20-12-23-21(29-20)14-3-2-8-22-10-14/h1-12,26H,13H2/b24-11+.
What are the key properties of N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine?
N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine has a molecular weight of 401.45 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[6-(2-pyridin-3-yl-1,3-thiazol-5-yl)-2-pyridinyl]methylideneamino]-1,3-benzodioxol-5-amine is sourced from PubChem (CID 77107445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).