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

C20H19N5O4S2 — CID 15944921

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C20H19N5O4S2/c1-12-3-2-4-13(9-12)22-19-24-25-20(31-19)30-11-17(26)23-18(27)21-14-5-6-15-16(10-14)29-8-7-28-15/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)(H2,21,23,26,27)
InChIKeyPXNQVRWWDSRMSL-UHFFFAOYSA-N
MW457.54 g/mol
LogP3.80
Rot. Bonds6

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

N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 15944921) has the molecular formula C20H19N5O4S2 and a molecular weight of 457.54 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
PubChem CID15944921
Molecular FormulaC20H19N5O4S2
Molecular Weight457.54 g/mol
Exact Mass457.09
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
SMILESCc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C20H19N5O4S2/c1-12-3-2-4-13(9-12)22-19-24-25-20(31-19)30-11-17(26)23-18(27)21-14-5-6-15-16(10-14)29-8-7-28-15/h2-6,9-10H,7-8,11H2,1H3,(H,22,24)(H2,21,23,26,27)
InChIKeyPXNQVRWWDSRMSL-UHFFFAOYSA-N
XLogP3.80
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 15944921) is N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-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-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is Cc1cccc(Nc2nnc(SCC(=O)NC(=O)Nc3ccc4c(c3)OCCO4)s2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
The InChIKey is PXNQVRWWDSRMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4S2/c1-12-3-2-4-13(9-12)22-19-24-25-20(31-19)30-11-17(26)23-18(27)21-14-5-6-15-16(10-14)29-8-7-28-15/h2-6,9-10H,7-8,11H2,1H3,(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-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 457.54 g/mol, XLogP of 3.80, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 15944921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).