(Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one

C25H37N3OS — CID 24950838

IUPAC(Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C25H37N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyTWCKRLVLMKEMHV-KTKRTIGZSA-N
MW427.66 g/mol
LogP7.82
Rot. Bonds17

About (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one

(Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one (PubChem CID 24950838) has the molecular formula C25H37N3OS and a molecular weight of 427.66 g/mol. Its IUPAC name is (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
PubChem CID24950838
Molecular FormulaC25H37N3OS
Molecular Weight427.66 g/mol
Exact Mass427.27
IUPAC Name(Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)s1
InChIInChI=1S/C25H37N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-
InChIKeyTWCKRLVLMKEMHV-KTKRTIGZSA-N
XLogP7.82
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.66
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one (CID 24950838) is (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)s1.
What is the InChIKey of (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
The InChIKey is TWCKRLVLMKEMHV-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H37N3OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(29)25-28-27-24(30-25)22-19-17-18-21-26-22/h9-10,17-19,21H,2-8,11-16,20H2,1H3/b10-9-.
What are the key properties of (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one?
(Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one has a molecular weight of 427.66 g/mol, XLogP of 7.82, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 24950838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).