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

C23H26N4O3S — CID 20815413

IUPAC3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
SMILESNCCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N4O3S/c24-8-1-9-27-20(17-2-7-21-22(14-17)30-16-29-21)15-31-23(27)25-18-3-5-19(6-4-18)26-10-12-28-13-11-26/h2-7,14-15H,1,8-13,16,24H2/b25-23-
InChIKeyQVPWYMZHHNJQGD-BZZOAKBMSA-N
MW438.55 g/mol
LogP3.36
Rot. Bonds6

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

3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine (PubChem CID 20815413) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
PubChem CID20815413
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine
SMILESNCCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C23H26N4O3S/c24-8-1-9-27-20(17-2-7-21-22(14-17)30-16-29-21)15-31-23(27)25-18-3-5-19(6-4-18)26-10-12-28-13-11-26/h2-7,14-15H,1,8-13,16,24H2/b25-23-
InChIKeyQVPWYMZHHNJQGD-BZZOAKBMSA-N
XLogP3.36
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine (CID 20815413) is 3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-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-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine is NCCCn1c(-c2ccc3c(c2)OCO3)cs/c1=N\c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
The InChIKey is QVPWYMZHHNJQGD-BZZOAKBMSA-N. The full InChI is InChI=1S/C23H26N4O3S/c24-8-1-9-27-20(17-2-7-21-22(14-17)30-16-29-21)15-31-23(27)25-18-3-5-19(6-4-18)26-10-12-28-13-11-26/h2-7,14-15H,1,8-13,16,24H2/b25-23-.
What are the key properties of 3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine?
3-[4-(1,3-benzodioxol-5-yl)-2-(4-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine has a molecular weight of 438.55 g/mol, XLogP of 3.36, 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-morpholin-4-ylphenyl)imino-1,3-thiazol-3-yl]propan-1-amine is sourced from PubChem (CID 20815413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).