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

C20H22N6O2S2 — CID 55869897

IUPAC2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCC(=O)N(c1nnc(SCC(=O)Nc2ccnn2Cc2cccc(C)c2)s1)C1CC1
InChIInChI=1S/C20H22N6O2S2/c1-13-4-3-5-15(10-13)11-25-17(8-9-21-25)22-18(28)12-29-20-24-23-19(30-20)26(14(2)27)16-6-7-16/h3-5,8-10,16H,6-7,11-12H2,1-2H3,(H,22,28)
InChIKeyNKOPICMRMKKLGP-UHFFFAOYSA-N
MW442.57 g/mol
LogP3.34
Rot. Bonds8

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

2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (PubChem CID 55869897) has the molecular formula C20H22N6O2S2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
PubChem CID55869897
Molecular FormulaC20H22N6O2S2
Molecular Weight442.57 g/mol
Exact Mass442.12
IUPAC Name2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
SMILESCC(=O)N(c1nnc(SCC(=O)Nc2ccnn2Cc2cccc(C)c2)s1)C1CC1
InChIInChI=1S/C20H22N6O2S2/c1-13-4-3-5-15(10-13)11-25-17(8-9-21-25)22-18(28)12-29-20-24-23-19(30-20)26(14(2)27)16-6-7-16/h3-5,8-10,16H,6-7,11-12H2,1-2H3,(H,22,28)
InChIKeyNKOPICMRMKKLGP-UHFFFAOYSA-N
XLogP3.34
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[2,6-di(propan-2-yl)phenyl]acetamide
CID 33043227
2-[cyclopropyl-[2-[[2-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]amino]propanoic acid
CID 122100452
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 33042666
2-(1-ethylimidazol-2-yl)sulfanyl-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55868588
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 33042952
N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-(2-methylpropylsulfanyl)acetamide
CID 55687689
N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]-2-[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 78862542
N-cyclopropyl-N-[5-(3-phenylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 47019626
3-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzamide
CID 55631405
1-[2-[[2-[(3-methylphenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]piperidine-4-carboxylic acid
CID 119906680
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[1-(2-chlorophenyl)ethyl]acetamide
CID 46516062
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-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The IUPAC name of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide (CID 55869897) is 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The canonical SMILES for 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is CC(=O)N(c1nnc(SCC(=O)Nc2ccnn2Cc2cccc(C)c2)s1)C1CC1.
What is the InChIKey of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
The InChIKey is NKOPICMRMKKLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O2S2/c1-13-4-3-5-15(10-13)11-25-17(8-9-21-25)22-18(28)12-29-20-24-23-19(30-20)26(14(2)27)16-6-7-16/h3-5,8-10,16H,6-7,11-12H2,1-2H3,(H,22,28).
What are the key properties of 2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide?
2-[[5-[acetyl(cyclopropyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide has a molecular weight of 442.57 g/mol, XLogP of 3.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 55869897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).