4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid

C11H18N4O3S — CID 122074087

IUPAC4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCCCCc1nnc(NC(=O)NCCCC(=O)O)s1
InChIInChI=1S/C11H18N4O3S/c1-2-3-5-8-14-15-11(19-8)13-10(18)12-7-4-6-9(16)17/h2-7H2,1H3,(H,16,17)(H2,12,13,15,18)
InChIKeyOFROVGACPZEBNV-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.87
Rot. Bonds8

About 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid

4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (PubChem CID 122074087) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
PubChem CID122074087
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Name4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid
SMILESCCCCc1nnc(NC(=O)NCCCC(=O)O)s1
InChIInChI=1S/C11H18N4O3S/c1-2-3-5-8-14-15-11(19-8)13-10(18)12-7-4-6-9(16)17/h2-7H2,1H3,(H,16,17)(H2,12,13,15,18)
InChIKeyOFROVGACPZEBNV-UHFFFAOYSA-N
XLogP1.87
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 47199526
1-(5-butyl-1,3,4-thiadiazol-2-yl)-3-(3-hydroxy-4-methylpentyl)urea
CID 111473245
3-[(5-pentyl-1,3,4-thiadiazol-2-yl)amino]propanoic acid
CID 82316841
3-[5-(pentanoylamino)-1,3,4-thiadiazol-2-yl]propanoic acid
CID 82058147
4-[(5-propyl-1,3-thiazol-2-yl)carbamoylamino]butanoic acid
CID 122088969
N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
CID 4629599
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
N-[2-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]ethyl]-3,4-dichlorobenzamide
CID 86987400
1-(4-hydroxy-2-methylbutyl)-3-(5-pentyl-1,3,4-thiadiazol-2-yl)urea
CID 111473294
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
ethyl N-(5-butyl-1,3,4-thiadiazol-2-yl)carbamate
CID 121088928
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-methylbutanamide
CID 132962669

Frequently Asked Questions

What is the IUPAC name of 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The IUPAC name of 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid (CID 122074087) is 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The canonical SMILES for 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is CCCCc1nnc(NC(=O)NCCCC(=O)O)s1.
What is the InChIKey of 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
The InChIKey is OFROVGACPZEBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-2-3-5-8-14-15-11(19-8)13-10(18)12-7-4-6-9(16)17/h2-7H2,1H3,(H,16,17)(H2,12,13,15,18).
What are the key properties of 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid?
4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid has a molecular weight of 286.36 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-butyl-1,3,4-thiadiazol-2-yl)carbamoylamino]butanoic acid is sourced from PubChem (CID 122074087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).