N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

C13H18N4O2S2 — CID 39531936

IUPACN-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1noc(CSc2nc(C)cs2)n1
InChIInChI=1S/C13H18N4O2S2/c1-3-4-5-14-11(18)6-10-16-12(19-17-10)8-21-13-15-9(2)7-20-13/h7H,3-6,8H2,1-2H3,(H,14,18)
InChIKeyXHQYMESREDHYJJ-UHFFFAOYSA-N
MW326.45 g/mol
LogP2.59
Rot. Bonds8

About N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide

N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide (PubChem CID 39531936) has the molecular formula C13H18N4O2S2 and a molecular weight of 326.45 g/mol. Its IUPAC name is N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
PubChem CID39531936
Molecular FormulaC13H18N4O2S2
Molecular Weight326.45 g/mol
Exact Mass326.09
IUPAC NameN-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide
SMILESCCCCNC(=O)Cc1noc(CSc2nc(C)cs2)n1
InChIInChI=1S/C13H18N4O2S2/c1-3-4-5-14-11(18)6-10-16-12(19-17-10)8-21-13-15-9(2)7-20-13/h7H,3-6,8H2,1-2H3,(H,14,18)
InChIKeyXHQYMESREDHYJJ-UHFFFAOYSA-N
XLogP2.59
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The IUPAC name of N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide (CID 39531936) is N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide.
What is the SMILES notation for N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The canonical SMILES for N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide is CCCCNC(=O)Cc1noc(CSc2nc(C)cs2)n1.
What is the InChIKey of N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
The InChIKey is XHQYMESREDHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2S2/c1-3-4-5-14-11(18)6-10-16-12(19-17-10)8-21-13-15-9(2)7-20-13/h7H,3-6,8H2,1-2H3,(H,14,18).
What are the key properties of N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide?
N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide has a molecular weight of 326.45 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]acetamide is sourced from PubChem (CID 39531936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).