methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate

C17H21N3O3S — CID 71534293

IUPACmethyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
SMILESCOC(=O)CCCCc1nnc(NC(=O)Cc2ccc(C)cc2)s1
InChIInChI=1S/C17H21N3O3S/c1-12-7-9-13(10-8-12)11-14(21)18-17-20-19-15(24-17)5-3-4-6-16(22)23-2/h7-10H,3-6,11H2,1-2H3,(H,18,20,21)
InChIKeyOCBIRFOZPWKHCW-UHFFFAOYSA-N
MW347.44 g/mol
LogP2.91
Rot. Bonds8

About methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate

methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate (PubChem CID 71534293) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
PubChem CID71534293
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Namemethyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate
SMILESCOC(=O)CCCCc1nnc(NC(=O)Cc2ccc(C)cc2)s1
InChIInChI=1S/C17H21N3O3S/c1-12-7-9-13(10-8-12)11-14(21)18-17-20-19-15(24-17)5-3-4-6-16(22)23-2/h7-10H,3-6,11H2,1-2H3,(H,18,20,21)
InChIKeyOCBIRFOZPWKHCW-UHFFFAOYSA-N
XLogP2.91
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[[2-(4-aminophenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butanoate
CID 119796331
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 4628738
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
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 3929087
2-(4-chlorophenyl)-N-[5-[4-[5-(methylamino)-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 139565335
2-(4-ethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 26209657
ethyl N-[5-[4-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]carbamate
CID 74982527
N-[5-[4-(5-acetamido-1,3,4-thiadiazol-2-yl)butyl]-1,3,4-thiadiazol-2-yl]-2-(3,4-dimethoxyphenyl)acetamide
CID 90165478
2-(3,4-dimethoxyphenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2208286
ethyl 5-(5-acetamido-1,3,4-thiadiazol-2-yl)pentanoate
CID 144633513
2-(4-phenylmethoxyphenyl)-N-[5-[4-[5-[[2-(4-phenylmethoxyphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]butyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 90183269

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate?
The IUPAC name of methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate (CID 71534293) is methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate is COC(=O)CCCCc1nnc(NC(=O)Cc2ccc(C)cc2)s1.
What is the InChIKey of methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate?
The InChIKey is OCBIRFOZPWKHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-7-9-13(10-8-12)11-14(21)18-17-20-19-15(24-17)5-3-4-6-16(22)23-2/h7-10H,3-6,11H2,1-2H3,(H,18,20,21).
What are the key properties of methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate?
methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate has a molecular weight of 347.44 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[[2-(4-methylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]pentanoate is sourced from PubChem (CID 71534293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).