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

C20H19N5O5S2 — CID 2617405

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1
InChIInChI=1S/C20H19N5O5S2/c1-28-14-5-2-12(3-6-14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-13-4-7-15-16(10-13)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27)
InChIKeyPYWJRKBGBYDHKG-UHFFFAOYSA-N
MW473.54 g/mol
LogP3.50
Rot. Bonds7

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 2617405) 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-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID2617405
Molecular FormulaC20H19N5O5S2
Molecular Weight473.54 g/mol
Exact Mass473.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCOc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1
InChIInChI=1S/C20H19N5O5S2/c1-28-14-5-2-12(3-6-14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-13-4-7-15-16(10-13)30-9-8-29-15/h2-7,10H,8-9,11H2,1H3,(H,22,24)(H2,21,23,26,27)
InChIKeyPYWJRKBGBYDHKG-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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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-(1,3,4-thiadiazol-2-ylsulfanyl)acetamide
CID 2532163
2-{[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2813960
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[1-(3,4-dimethoxyphenyl)-5-tetrazolyl]thio]acetamide
CID 645218
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(2,5-dimethoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 647087
N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[1-(3-methoxy-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075028
N-[4-[[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]propanamide
CID 1175754
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2059964
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501478
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 2507389
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(2-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2611589
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615834
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2618650

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 2617405) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-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-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PYWJRKBGBYDHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O5S2/c1-28-14-5-2-12(3-6-14)22-19-24-25-20(32-19)31-11-17(26)23-18(27)21-13-4-7-15-16(10-13)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-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(4-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-(4-methoxyanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2617405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).