1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

C15H17ClN4OS — CID 120862193

IUPAC1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cccn3Cc3cccs3)n2)CCC1
InChIInChI=1S/C15H16N4OS.ClH/c16-15(6-3-7-15)14-17-13(20-18-14)12-5-1-8-19(12)10-11-4-2-9-21-11;/h1-2,4-5,8-9H,3,6-7,10,16H2;1H
InChIKeyLEQVJPNVJJKJQU-UHFFFAOYSA-N
MW336.85 g/mol
LogP3.41
Rot. Bonds4

About 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride

1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (PubChem CID 120862193) has the molecular formula C15H17ClN4OS and a molecular weight of 336.85 g/mol. Its IUPAC name is 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
PubChem CID120862193
Molecular FormulaC15H17ClN4OS
Molecular Weight336.85 g/mol
Exact Mass336.08
IUPAC Name1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
SMILESCl.NC1(c2noc(-c3cccn3Cc3cccs3)n2)CCC1
InChIInChI=1S/C15H16N4OS.ClH/c16-15(6-3-7-15)14-17-13(20-18-14)12-5-1-8-19(12)10-11-4-2-9-21-11;/h1-2,4-5,8-9H,3,6-7,10,16H2;1H
InChIKeyLEQVJPNVJJKJQU-UHFFFAOYSA-N
XLogP3.41
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2-thiophen-2-yl-1,3-thiazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862016
1-[5-(2-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859634
1-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120862526
1-[5-[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120856863
1-[5-(2-pyrazol-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120851364
1-[5-(2-pyrazol-1-yl-4-pyridinyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860738
1-[5-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855696
1-[5-(1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860494
1-[5-(3-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 61351704
1-[5-(2-methylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 55132350
1-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860894
1-[5-(2-benzyl-4-methyl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120863686

Frequently Asked Questions

What is the IUPAC name of 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The IUPAC name of 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride (CID 120862193) is 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is Cl.NC1(c2noc(-c3cccn3Cc3cccs3)n2)CCC1.
What is the InChIKey of 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
The InChIKey is LEQVJPNVJJKJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS.ClH/c16-15(6-3-7-15)14-17-13(20-18-14)12-5-1-8-19(12)10-11-4-2-9-21-11;/h1-2,4-5,8-9H,3,6-7,10,16H2;1H.
What are the key properties of 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride?
1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride has a molecular weight of 336.85 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[1-(thiophen-2-ylmethyl)pyrrol-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride is sourced from PubChem (CID 120862193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).