3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

C16H17N7O2S2 — CID 6497720

IUPAC3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nncs3)n2C)c1
InChIInChI=1S/C16H17N7O2S2/c1-10-4-3-5-11(6-10)14(25)17-7-12-20-22-16(23(12)2)26-8-13(24)19-15-21-18-9-27-15/h3-6,9H,7-8H2,1-2H3,(H,17,25)(H,19,21,24)
InChIKeyNFLPBTOGPKEOPW-UHFFFAOYSA-N
MW403.49 g/mol
LogP1.64
Rot. Bonds7

About 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide

3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 6497720) has the molecular formula C16H17N7O2S2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID6497720
Molecular FormulaC16H17N7O2S2
Molecular Weight403.49 g/mol
Exact Mass403.09
IUPAC Name3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nncs3)n2C)c1
InChIInChI=1S/C16H17N7O2S2/c1-10-4-3-5-11(6-10)14(25)17-7-12-20-22-16(23(12)2)26-8-13(24)19-15-21-18-9-27-15/h3-6,9H,7-8H2,1-2H3,(H,17,25)(H,19,21,24)
InChIKeyNFLPBTOGPKEOPW-UHFFFAOYSA-N
XLogP1.64
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide (CID 6497720) is 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is Cc1cccc(C(=O)NCc2nnc(SCC(=O)Nc3nncs3)n2C)c1.
What is the InChIKey of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is NFLPBTOGPKEOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S2/c1-10-4-3-5-11(6-10)14(25)17-7-12-20-22-16(23(12)2)26-8-13(24)19-15-21-18-9-27-15/h3-6,9H,7-8H2,1-2H3,(H,17,25)(H,19,21,24).
What are the key properties of 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide?
3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 403.49 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[[4-methyl-5-[2-oxo-2-(1,3,4-thiadiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 6497720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).