2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

C22H20N6O2S3 — CID 162667108

IUPAC2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIInChI=1S/C22H20N6O2S3/c29-17(13-15-7-3-1-4-8-15)23-20-26-25-19(32-20)11-12-31-22-28-27-21(33-22)24-18(30)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,26,29)(H,24,27,30)
InChIKeyWIOJKCAJOGZVNA-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.09
Rot. Bonds10

About 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide

2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 162667108) has the molecular formula C22H20N6O2S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID162667108
Molecular FormulaC22H20N6O2S3
Molecular Weight496.64 g/mol
Exact Mass496.08
IUPAC Name2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1ccccc1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1
InChIInChI=1S/C22H20N6O2S3/c29-17(13-15-7-3-1-4-8-15)23-20-26-25-19(32-20)11-12-31-22-28-27-21(33-22)24-18(30)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,26,29)(H,24,27,30)
InChIKeyWIOJKCAJOGZVNA-UHFFFAOYSA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

N,N'-[sulfanediylbis(Ethane-2,1-Diyl-1,3,4-Thiadiazole-5,2-Diyl)]bis(2-Phenylacetamide)
CID 3372016
2-Phenyl-~{n}-[5-[(1~{s},3~{s})-3-[5-(2-Phenylethanoylamino)-1,3,4-Thiadiazol-2-Yl]cyclohexyl]-1,3,4-Thiadiazol-2-Yl]ethanamide
CID 74223468
N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 975548
N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 3120394
2-phenyl-N-[5-[(1R,3R)-3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74223608
2-phenyl-N-[5-[5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]pentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982401
2-phenyl-N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 74982407
Glutaminase-IN-4
CID 74982440
2-phenyl-N-[5-[[(1R,2R)-2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]methyl]cyclopropyl]methyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89596774
2-(4-aminophenyl)-N-[5-[4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 89597047
2-phenyl-N-[5-[(1S,3R)-3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163194
2-phenyl-N-[5-[(1S,3R)-3-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]cyclopentyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90163200

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 162667108) is 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1ccccc1)Nc1nnc(CCSc2nnc(NC(=O)Cc3ccccc3)s2)s1.
What is the InChIKey of 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is WIOJKCAJOGZVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2S3/c29-17(13-15-7-3-1-4-8-15)23-20-26-25-19(32-20)11-12-31-22-28-27-21(33-22)24-18(30)14-16-9-5-2-6-10-16/h1-10H,11-14H2,(H,23,26,29)(H,24,27,30).
What are the key properties of 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 496.64 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[5-[2-[[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 162667108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).