3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

C10H17N3O2S — CID 82316841

IUPAC3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCCCCCc1nnc(NCCC(=O)O)s1
InChIInChI=1S/C10H17N3O2S/c1-2-3-4-5-8-12-13-10(16-8)11-7-6-9(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeySHCTWLSZABMTNA-UHFFFAOYSA-N
MW243.33 g/mol
LogP2.16
Rot. Bonds8

About 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid

3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (PubChem CID 82316841) has the molecular formula C10H17N3O2S and a molecular weight of 243.33 g/mol. Its IUPAC name is 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
PubChem CID82316841
Molecular FormulaC10H17N3O2S
Molecular Weight243.33 g/mol
Exact Mass243.10
IUPAC Name3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
SMILESCCCCCc1nnc(NCCC(=O)O)s1
InChIInChI=1S/C10H17N3O2S/c1-2-3-4-5-8-12-13-10(16-8)11-7-6-9(14)15/h2-7H2,1H3,(H,11,13)(H,14,15)
InChIKeySHCTWLSZABMTNA-UHFFFAOYSA-N
XLogP2.16
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
CID 122074087
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
3-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
ethyl 3-[(5-propyl-1,3,4-thiadiazol-2-yl)amino]propanoate
CID 82316839
3-(benzenesulfonamido)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)propanamide
CID 17225962
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-phenoxypropanamide
CID 35865392
3-chloro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 134700188
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
N-(5-butyl-1,3,4-thiadiazol-2-yl)cyclohexanecarboxamide
CID 19181493

Frequently Asked Questions

What is the IUPAC name of 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid (CID 82316841) is 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is CCCCCc1nnc(NCCC(=O)O)s1.
What is the InChIKey of 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
The InChIKey is SHCTWLSZABMTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O2S/c1-2-3-4-5-8-12-13-10(16-8)11-7-6-9(14)15/h2-7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid?
3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid has a molecular weight of 243.33 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid is sourced from PubChem (CID 82316841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).