N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C19H20N4O3S3 — CID 16576785

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(NCCc2cccs2)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O3S3/c1-12(13-4-5-15-16(9-13)26-11-25-15)21-17(24)10-28-19-23-22-18(29-19)20-7-6-14-3-2-8-27-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,22)(H,21,24)
InChIKeyVOFPYVUNQXDOHP-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.95
Rot. Bonds9

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 16576785) has the molecular formula C19H20N4O3S3 and a molecular weight of 448.60 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID16576785
Molecular FormulaC19H20N4O3S3
Molecular Weight448.60 g/mol
Exact Mass448.07
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCC(NC(=O)CSc1nnc(NCCc2cccs2)s1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H20N4O3S3/c1-12(13-4-5-15-16(9-13)26-11-25-15)21-17(24)10-28-19-23-22-18(29-19)20-7-6-14-3-2-8-27-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,22)(H,21,24)
InChIKeyVOFPYVUNQXDOHP-UHFFFAOYSA-N
XLogP3.95
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 16576785) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is CC(NC(=O)CSc1nnc(NCCc2cccs2)s1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is VOFPYVUNQXDOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S3/c1-12(13-4-5-15-16(9-13)26-11-25-15)21-17(24)10-28-19-23-22-18(29-19)20-7-6-14-3-2-8-27-14/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,22)(H,21,24).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 448.60 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16576785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).