1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

C12H15ClN4O3S — CID 120855214

IUPAC1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCc1sc(-c2nc(C3(N)CCCC3)no2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H14N4O3S.ClH/c1-7-8(16(17)18)6-9(20-7)10-14-11(15-19-10)12(13)4-2-3-5-12;/h6H,2-5,13H2,1H3;1H
InChIKeyNVVWWUPNDNNIQC-UHFFFAOYSA-N
MW330.80 g/mol
LogP3.16
Rot. Bonds3

About 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride

1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (PubChem CID 120855214) has the molecular formula C12H15ClN4O3S and a molecular weight of 330.80 g/mol. Its IUPAC name is 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
PubChem CID120855214
Molecular FormulaC12H15ClN4O3S
Molecular Weight330.80 g/mol
Exact Mass330.06
IUPAC Name1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
SMILESCc1sc(-c2nc(C3(N)CCCC3)no2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C12H14N4O3S.ClH/c1-7-8(16(17)18)6-9(20-7)10-14-11(15-19-10)12(13)4-2-3-5-12;/h6H,2-5,13H2,1H3;1H
InChIKeyNVVWWUPNDNNIQC-UHFFFAOYSA-N
XLogP3.16
TPSA108.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.80
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(4,5-dimethylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 65238308
1-[5-(5-methyl-2-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 65462850
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-6-nitroaniline
CID 120855620
1-[5-[5-methyl-4-(methylsulfonylmethyl)thiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine
CID 120850910
1-[5-(5-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120859392
3-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120854564
1-[5-(5-methylthiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120860894
1-[5-(2-methyl-3-nitrophenyl)-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine;hydrochloride
CID 120861719
2-[3-(1-aminocyclopentyl)-1,2,4-oxadiazol-5-yl]-4-fluoro-6-nitroaniline;hydrochloride
CID 120851921
1-[5-[4-(4-fluorophenyl)-5-methylthiophen-2-yl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120864790
1-[5-(4,5-dibromothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cycloheptan-1-amine
CID 80538961
1-[5-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride
CID 120855729

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The IUPAC name of 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride (CID 120855214) is 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride.
What is the SMILES notation for 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The canonical SMILES for 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is Cc1sc(-c2nc(C3(N)CCCC3)no2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
The InChIKey is NVVWWUPNDNNIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O3S.ClH/c1-7-8(16(17)18)6-9(20-7)10-14-11(15-19-10)12(13)4-2-3-5-12;/h6H,2-5,13H2,1H3;1H.
What are the key properties of 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride?
1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride has a molecular weight of 330.80 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-methyl-4-nitrothiophen-2-yl)-1,2,4-oxadiazol-3-yl]cyclopentan-1-amine;hydrochloride is sourced from PubChem (CID 120855214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).