N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

C22H20N6O2S3 — CID 3100990

IUPACN-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C22H20N6O2S3/c29-19(15-7-3-1-4-8-15)23-21-27-25-17(32-21)11-13-31-14-12-18-26-28-22(33-18)24-20(30)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,27,29)(H,24,28,30)
InChIKeyZELITLJGUBPLHC-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.41
Rot. Bonds10

About N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide

N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 3100990) has the molecular formula C22H20N6O2S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID3100990
Molecular FormulaC22H20N6O2S3
Molecular Weight496.64 g/mol
Exact Mass496.08
IUPAC NameN-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESO=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1
InChIInChI=1S/C22H20N6O2S3/c29-19(15-7-3-1-4-8-15)23-21-27-25-17(32-21)11-13-31-14-12-18-26-28-22(33-18)24-20(30)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,27,29)(H,24,28,30)
InChIKeyZELITLJGUBPLHC-UHFFFAOYSA-N
XLogP4.41
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 3100990) is N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is O=C(Nc1nnc(CCSCCc2nnc(NC(=O)c3ccccc3)s2)s1)c1ccccc1.
What is the InChIKey of N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is ZELITLJGUBPLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S3/c29-19(15-7-3-1-4-8-15)23-21-27-25-17(32-21)11-13-31-14-12-18-26-28-22(33-18)24-20(30)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,27,29)(H,24,28,30).
What are the key properties of N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide?
N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 496.64 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[2-(5-benzamido-1,3,4-thiadiazol-2-yl)ethylsulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 3100990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).