2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole

C14H15N3OS — CID 174543974

IUPAC2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole
SMILESCCCCCc1nnc(-c2nc3ccccc3o2)s1
InChIInChI=1S/C14H15N3OS/c1-2-3-4-9-12-16-17-14(19-12)13-15-10-7-5-6-8-11(10)18-13/h5-8H,2-4,9H2,1H3
InChIKeyUVCGAMQJEBDTLV-UHFFFAOYSA-N
MW273.36 g/mol
LogP4.08
Rot. Bonds5

About 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole

2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole (PubChem CID 174543974) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole
PubChem CID174543974
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole
SMILESCCCCCc1nnc(-c2nc3ccccc3o2)s1
InChIInChI=1S/C14H15N3OS/c1-2-3-4-9-12-16-17-14(19-12)13-15-10-7-5-6-8-11(10)18-13/h5-8H,2-4,9H2,1H3
InChIKeyUVCGAMQJEBDTLV-UHFFFAOYSA-N
XLogP4.08
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole?
The IUPAC name of 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole (CID 174543974) is 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole.
What is the SMILES notation for 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole?
The canonical SMILES for 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole is CCCCCc1nnc(-c2nc3ccccc3o2)s1.
What is the InChIKey of 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole?
The InChIKey is UVCGAMQJEBDTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-2-3-4-9-12-16-17-14(19-12)13-15-10-7-5-6-8-11(10)18-13/h5-8H,2-4,9H2,1H3.
What are the key properties of 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole?
2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole has a molecular weight of 273.36 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-pentyl-1,3,4-thiadiazol-2-yl)-1,3-benzoxazole is sourced from PubChem (CID 174543974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).