N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C20H19N5O5S2 — CID 2611589

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C20H19N5O5S2/c1-28-14-5-3-2-4-13(14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27)
InChIKeyJRQHJDMVYPZDRI-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.50
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2611589) has the molecular formula C20H19N5O5S2 and a molecular weight of 473.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2611589
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C20H19N5O5S2/c1-28-14-5-3-2-4-13(14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27)
InChIKeyJRQHJDMVYPZDRI-UHFFFAOYSA-N
XLogP3.50
TPSA123.70 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.54
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2611589) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccccc1Nc1nnc(SCC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)s1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is JRQHJDMVYPZDRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c1-28-14-5-3-2-4-13(14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-12-6-7-15-16(10-12)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 473.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2611589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).