2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide

C20H25N7O3S — CID 11532340

IUPAC2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C20H25N7O3S/c1-25(2)18(28)12-26(20-23-19(24-31-20)27-9-7-22-13-27)8-3-6-21-11-15-4-5-16-17(10-15)30-14-29-16/h4-5,7,9-10,13,21H,3,6,8,11-12,14H2,1-2H3
InChIKeyFLCPCYJPBNAXHK-UHFFFAOYSA-N
MW443.53 g/mol
LogP1.53
Rot. Bonds10

About 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide

2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide (PubChem CID 11532340) has the molecular formula C20H25N7O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide
PubChem CID11532340
Molecular FormulaC20H25N7O3S
Molecular Weight443.53 g/mol
Exact Mass443.17
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C20H25N7O3S/c1-25(2)18(28)12-26(20-23-19(24-31-20)27-9-7-22-13-27)8-3-6-21-11-15-4-5-16-17(10-15)30-14-29-16/h4-5,7,9-10,13,21H,3,6,8,11-12,14H2,1-2H3
InChIKeyFLCPCYJPBNAXHK-UHFFFAOYSA-N
XLogP1.53
TPSA97.64 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide (CID 11532340) is 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide is CN(C)C(=O)CN(CCCNCc1ccc2c(c1)OCO2)c1nc(-n2ccnc2)ns1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide?
The InChIKey is FLCPCYJPBNAXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O3S/c1-25(2)18(28)12-26(20-23-19(24-31-20)27-9-7-22-13-27)8-3-6-21-11-15-4-5-16-17(10-15)30-14-29-16/h4-5,7,9-10,13,21H,3,6,8,11-12,14H2,1-2H3.
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide?
2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide has a molecular weight of 443.53 g/mol, XLogP of 1.53, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N,N-dimethylacetamide is sourced from PubChem (CID 11532340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).