1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea

C18H26N4O3S — CID 122556631

IUPAC1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCCCCN(Cc1ccc(C)s1)C(=O)NCc1noc(C2CCCO2)n1
InChIInChI=1S/C18H26N4O3S/c1-3-4-9-22(12-14-8-7-13(2)26-14)18(23)19-11-16-20-17(25-21-16)15-6-5-10-24-15/h7-8,15H,3-6,9-12H2,1-2H3,(H,19,23)
InChIKeyXOHNLPRAIZKAPR-UHFFFAOYSA-N
MW378.50 g/mol
LogP3.80
Rot. Bonds8

About 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea

1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea (PubChem CID 122556631) has the molecular formula C18H26N4O3S and a molecular weight of 378.50 g/mol. Its IUPAC name is 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea
PubChem CID122556631
Molecular FormulaC18H26N4O3S
Molecular Weight378.50 g/mol
Exact Mass378.17
IUPAC Name1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea
SMILESCCCCN(Cc1ccc(C)s1)C(=O)NCc1noc(C2CCCO2)n1
InChIInChI=1S/C18H26N4O3S/c1-3-4-9-22(12-14-8-7-13(2)26-14)18(23)19-11-16-20-17(25-21-16)15-6-5-10-24-15/h7-8,15H,3-6,9-12H2,1-2H3,(H,19,23)
InChIKeyXOHNLPRAIZKAPR-UHFFFAOYSA-N
XLogP3.80
TPSA80.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-N-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-benzothiophene-3-carboxamide
CID 155502417
5-ethyl-N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 125172135
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 135118136
3,6-dimethyl-N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-1-benzofuran-2-carboxamide
CID 97121047
N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
CID 97110290
3-hydroxy-N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridine-2-carboxamide
CID 125437836
1,5,6-trimethyl-2-oxo-N-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]pyridine-3-carboxamide
CID 126443305
N-[[5-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]thiophen-2-yl]methyl]propanamide
CID 95092058
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 95867707
7-fluoro-2-methyl-N-[[5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]quinoline-4-carboxamide
CID 96571082
1-(3,4-dichlorophenyl)-3-[[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]methyl]urea
CID 125167570
2-(5-acetylthiophen-3-yl)-N-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]acetamide
CID 118769200

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The IUPAC name of 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea (CID 122556631) is 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea.
What is the SMILES notation for 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The canonical SMILES for 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea is CCCCN(Cc1ccc(C)s1)C(=O)NCc1noc(C2CCCO2)n1.
What is the InChIKey of 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea?
The InChIKey is XOHNLPRAIZKAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3S/c1-3-4-9-22(12-14-8-7-13(2)26-14)18(23)19-11-16-20-17(25-21-16)15-6-5-10-24-15/h7-8,15H,3-6,9-12H2,1-2H3,(H,19,23).
What are the key properties of 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea?
1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea has a molecular weight of 378.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]urea is sourced from PubChem (CID 122556631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).