2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

C21H20N4O3S2 — CID 33042952

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCC(=O)N(c1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1)C1CC1
InChIInChI=1S/C21H20N4O3S2/c1-14(26)25(16-9-10-16)20-23-24-21(30-20)29-13-19(27)22-15-7-11-18(12-8-15)28-17-5-3-2-4-6-17/h2-8,11-12,16H,9-10,13H2,1H3,(H,22,27)
InChIKeyZMPRULMSRIOVDS-UHFFFAOYSA-N
MW440.55 g/mol
LogP4.58
Rot. Bonds8

About 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (PubChem CID 33042952) has the molecular formula C21H20N4O3S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
PubChem CID33042952
Molecular FormulaC21H20N4O3S2
Molecular Weight440.55 g/mol
Exact Mass440.10
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
SMILESCC(=O)N(c1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1)C1CC1
InChIInChI=1S/C21H20N4O3S2/c1-14(26)25(16-9-10-16)20-23-24-21(30-20)29-13-19(27)22-15-7-11-18(12-8-15)28-17-5-3-2-4-6-17/h2-8,11-12,16H,9-10,13H2,1H3,(H,22,27)
InChIKeyZMPRULMSRIOVDS-UHFFFAOYSA-N
XLogP4.58
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 33042666
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33043227
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methoxyphenyl)-2-phenylacetamide
CID 42895834
N-cyclopropyl-N-[5-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]propanamide
CID 8783214
N-[5-[2-(4-cyanoanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-N-cyclopropylpropanamide
CID 8783264
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-benzhydryl-N-methylacetamide
CID 32669466
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 46516062
N-cyclopropyl-N-[5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47142058
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(3-phenoxyphenyl)acetamide
CID 51141795
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-[4-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]phenoxy]phenyl]acetamide
CID 17324757
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 87019361

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide (CID 33042952) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is CC(=O)N(c1nnc(SCC(=O)Nc2ccc(Oc3ccccc3)cc2)s1)C1CC1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
The InChIKey is ZMPRULMSRIOVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3S2/c1-14(26)25(16-9-10-16)20-23-24-21(30-20)29-13-19(27)22-15-7-11-18(12-8-15)28-17-5-3-2-4-6-17/h2-8,11-12,16H,9-10,13H2,1H3,(H,22,27).
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide has a molecular weight of 440.55 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide is sourced from PubChem (CID 33042952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).