N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide

C14H20N4OS2 — CID 166191053

IUPACN-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cncs2)s1
InChIInChI=1S/C14H20N4OS2/c1-2-3-4-5-6-7-8-12-17-18-14(21-12)16-13(19)11-9-15-10-20-11/h9-10H,2-8H2,1H3,(H,16,18,19)
InChIKeySECMVBYMITYNMU-UHFFFAOYSA-N
MW324.48 g/mol
LogP4.15
Rot. Bonds9

About N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide

N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 166191053) has the molecular formula C14H20N4OS2 and a molecular weight of 324.48 g/mol. Its IUPAC name is N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID166191053
Molecular FormulaC14H20N4OS2
Molecular Weight324.48 g/mol
Exact Mass324.11
IUPAC NameN-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide
SMILESCCCCCCCCc1nnc(NC(=O)c2cncs2)s1
InChIInChI=1S/C14H20N4OS2/c1-2-3-4-5-6-7-8-12-17-18-14(21-12)16-13(19)11-9-15-10-20-11/h9-10H,2-8H2,1H3,(H,16,18,19)
InChIKeySECMVBYMITYNMU-UHFFFAOYSA-N
XLogP4.15
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.48
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide (CID 166191053) is N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide is CCCCCCCCc1nnc(NC(=O)c2cncs2)s1.
What is the InChIKey of N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is SECMVBYMITYNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4OS2/c1-2-3-4-5-6-7-8-12-17-18-14(21-12)16-13(19)11-9-15-10-20-11/h9-10H,2-8H2,1H3,(H,16,18,19).
What are the key properties of N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide?
N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 324.48 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-octyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166191053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).