4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid

C26H45N5O3S — CID 70107715

IUPAC4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NC2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C26H45N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)28-25-30-29-24(35-25)27-22-18-20-31(21-19-22)26(33)34/h9-10,22H,2-8,11-21H2,1H3,(H,27,29)(H,33,34)(H,28,30,32)/b10-9+
InChIKeyJAUGGKSOICGWLC-MDZDMXLPSA-N
MW507.75 g/mol
LogP7.07
Rot. Bonds18

About 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid

4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 70107715) has the molecular formula C26H45N5O3S and a molecular weight of 507.75 g/mol. Its IUPAC name is 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
PubChem CID70107715
Molecular FormulaC26H45N5O3S
Molecular Weight507.75 g/mol
Exact Mass507.32
IUPAC Name4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NC2CCN(C(=O)O)CC2)s1
InChIInChI=1S/C26H45N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)28-25-30-29-24(35-25)27-22-18-20-31(21-19-22)26(33)34/h9-10,22H,2-8,11-21H2,1H3,(H,27,29)(H,33,34)(H,28,30,32)/b10-9+
InChIKeyJAUGGKSOICGWLC-MDZDMXLPSA-N
XLogP7.07
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.75
LogP ≤ 57.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid with MolForge

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Related Compounds

N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 509889
(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478782
N-(5-methyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 5078577
N-(5-amino-1,3,4-thiadiazol-2-yl)heptanamide
CID 114754330
(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478811
1-(4-octadec-9-enoylpiperazin-1-yl)octadec-9-en-1-one
CID 54491403
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)octanamide
CID 3492892
N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)dodecanamide
CID 3276028
N-phenyldocos-13-enamide
CID 54224492
(Z)-N-phenyloctadec-9-enamide
CID 5354590
(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
2-[[(Z)-octadec-9-enoyl]amino]acetic acid
CID 6436908

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid (CID 70107715) is 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NC2CCN(C(=O)O)CC2)s1.
What is the InChIKey of 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid?
The InChIKey is JAUGGKSOICGWLC-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H45N5O3S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)28-25-30-29-24(35-25)27-22-18-20-31(21-19-22)26(33)34/h9-10,22H,2-8,11-21H2,1H3,(H,27,29)(H,33,34)(H,28,30,32)/b10-9+.
What are the key properties of 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid?
4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 507.75 g/mol, XLogP of 7.07, 18 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 70107715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).