N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide

C14H17N3O3S — CID 2180822

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESCOCc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C14H17N3O3S/c1-19-10-13-16-17-14(21-13)15-12(18)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,17,18)
InChIKeyNEJKFMOZJUFJDJ-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.48
Rot. Bonds8

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (PubChem CID 2180822) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
PubChem CID2180822
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide
SMILESCOCc1nnc(NC(=O)CCCOc2ccccc2)s1
InChIInChI=1S/C14H17N3O3S/c1-19-10-13-16-17-14(21-13)15-12(18)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,17,18)
InChIKeyNEJKFMOZJUFJDJ-UHFFFAOYSA-N
XLogP2.48
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.48
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-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide (CID 2180822) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is COCc1nnc(NC(=O)CCCOc2ccccc2)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
The InChIKey is NEJKFMOZJUFJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-19-10-13-16-17-14(21-13)15-12(18)8-5-9-20-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H,15,17,18).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide has a molecular weight of 307.38 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-4-phenoxybutanamide is sourced from PubChem (CID 2180822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).