(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide

C29H53N5OS — CID 6478782

IUPAC(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCCCNC2CCCCC2)s1
InChIInChI=1S/C29H53N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-27(35)32-29-34-33-28(36-29)31-25-20-24-30-26-21-17-16-18-22-26/h9-10,26,30H,2-8,11-25H2,1H3,(H,31,33)(H,32,34,35)/b10-9+
InChIKeyLSAFPFDLHJBUGJ-MDZDMXLPSA-N
MW519.84 g/mol
LogP8.24
Rot. Bonds22

About (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide

(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide (PubChem CID 6478782) has the molecular formula C29H53N5OS and a molecular weight of 519.84 g/mol. Its IUPAC name is (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
PubChem CID6478782
Molecular FormulaC29H53N5OS
Molecular Weight519.84 g/mol
Exact Mass519.40
IUPAC Name(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCCCNC2CCCCC2)s1
InChIInChI=1S/C29H53N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-27(35)32-29-34-33-28(36-29)31-25-20-24-30-26-21-17-16-18-22-26/h9-10,26,30H,2-8,11-25H2,1H3,(H,31,33)(H,32,34,35)/b10-9+
InChIKeyLSAFPFDLHJBUGJ-MDZDMXLPSA-N
XLogP8.24
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.84
LogP ≤ 58.24
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 (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide with MolForge

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Related Compounds

N-[5-(cyclobutylamino)-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 509889
4-[[5-[[(E)-octadec-9-enoyl]amino]-1,3,4-thiadiazol-2-yl]amino]piperidine-1-carboxylic acid
CID 70107715
(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
(E)-N-[5-[(3,4-dimethoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide
CID 6478811
N-(5-methyl-1,3,4-thiadiazol-2-yl)nonanamide
CID 5078577
N-(5-amino-1,3,4-thiadiazol-2-yl)heptanamide
CID 114754330
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)butanamide
CID 684814
N-dodecylcyclohexanamine
CID 3679395
N-cyclohexyltetradecanamide
CID 10244853
N-cycloheptylnonanamide
CID 5045141
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
octadec-9-enamide
CID 75990485

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide (CID 6478782) is (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)Nc1nnc(NCCCNC2CCCCC2)s1.
What is the InChIKey of (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
The InChIKey is LSAFPFDLHJBUGJ-MDZDMXLPSA-N. The full InChI is InChI=1S/C29H53N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-27(35)32-29-34-33-28(36-29)31-25-20-24-30-26-21-17-16-18-22-26/h9-10,26,30H,2-8,11-25H2,1H3,(H,31,33)(H,32,34,35)/b10-9+.
What are the key properties of (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide?
(E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide has a molecular weight of 519.84 g/mol, XLogP of 8.24, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-(cyclohexylamino)propylamino]-1,3,4-thiadiazol-2-yl]octadec-9-enamide is sourced from PubChem (CID 6478782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).