N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide

C19H16N4O4S3 — CID 4793799

IUPACN-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCSc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H16N4O4S3/c1-28-18-22-23-19(30-18)29-9-16(24)21-13-5-3-2-4-12(13)17(25)20-11-6-7-14-15(8-11)27-10-26-14/h2-8H,9-10H2,1H3,(H,20,25)(H,21,24)
InChIKeyWMONYOOFCCVDAY-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.97
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide

N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide (PubChem CID 4793799) has the molecular formula C19H16N4O4S3 and a molecular weight of 460.56 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
PubChem CID4793799
Molecular FormulaC19H16N4O4S3
Molecular Weight460.56 g/mol
Exact Mass460.03
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
SMILESCSc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)s1
InChIInChI=1S/C19H16N4O4S3/c1-28-18-22-23-19(30-18)29-9-16(24)21-13-5-3-2-4-12(13)17(25)20-11-6-7-14-15(8-11)27-10-26-14/h2-8H,9-10H2,1H3,(H,20,25)(H,21,24)
InChIKeyWMONYOOFCCVDAY-UHFFFAOYSA-N
XLogP3.97
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
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CID 2660680
N-cyclopentyl-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide
CID 7820287
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CID 33339801
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CID 17429171
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoylamino]benzamide
CID 16551505
2-[[2-[(5-acetyl-3-cyano-6-methyl-2-pyridinyl)sulfanyl]acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 17440334
N-(1,3-benzodioxol-5-yl)-2-[(2-pyrrolidin-1-ylacetyl)amino]benzamide
CID 17435797
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
CID 42448243
N-[5-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]naphthalene-1-carboxamide
CID 18561132
2-[[2-(benzhydrylamino)acetyl]amino]-N-(1,3-benzodioxol-5-yl)benzamide
CID 2516875
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-(2-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide (CID 4793799) is N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide is CSc1nnc(SCC(=O)Nc2ccccc2C(=O)Nc2ccc3c(c2)OCO3)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide?
The InChIKey is WMONYOOFCCVDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S3/c1-28-18-22-23-19(30-18)29-9-16(24)21-13-5-3-2-4-12(13)17(25)20-11-6-7-14-15(8-11)27-10-26-14/h2-8H,9-10H2,1H3,(H,20,25)(H,21,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide?
N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide has a molecular weight of 460.56 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[[2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]benzamide is sourced from PubChem (CID 4793799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).