3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine

C22H21N5O2S — CID 20815410

IUPAC3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
SMILESNCCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H21N5O2S/c23-8-1-10-27-19(16-2-7-20-21(12-16)29-15-28-20)13-30-22(27)25-17-3-5-18(6-4-17)26-11-9-24-14-26/h2-7,9,11-14H,1,8,10,15,23H2/b25-22-
InChIKeyDEXNSBXIPUVPOR-LVWGJNHUSA-N
MW419.51 g/mol
LogP3.71
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine

3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine (PubChem CID 20815410) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
PubChem CID20815410
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
SMILESNCCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccc(-n2ccnc2)cc1
InChIInChI=1S/C22H21N5O2S/c23-8-1-10-27-19(16-2-7-20-21(12-16)29-15-28-20)13-30-22(27)25-17-3-5-18(6-4-17)26-11-9-24-14-26/h2-7,9,11-14H,1,8,10,15,23H2/b25-22-
InChIKeyDEXNSBXIPUVPOR-LVWGJNHUSA-N
XLogP3.71
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine (CID 20815410) is 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine is NCCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccc(-n2ccnc2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
The InChIKey is DEXNSBXIPUVPOR-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H21N5O2S/c23-8-1-10-27-19(16-2-7-20-21(12-16)29-15-28-20)13-30-22(27)25-17-3-5-18(6-4-17)26-11-9-24-14-26/h2-7,9,11-14H,1,8,10,15,23H2/b25-22-.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine has a molecular weight of 419.51 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-yl)-2-(4-imidazol-1-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine is sourced from PubChem (CID 20815410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).