[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride

C20H22ClN3O3S — CID 120893086

IUPAC[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2noc(-c3ccc(S(=O)(=O)C4CCCC4)cc3)n2)cc1
InChIInChI=1S/C20H21N3O3S.ClH/c21-13-14-5-7-15(8-6-14)19-22-20(26-23-19)16-9-11-18(12-10-16)27(24,25)17-3-1-2-4-17;/h5-12,17H,1-4,13,21H2;1H
InChIKeyKWPQZORPBCIUTD-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.00
Rot. Bonds5

About [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride

[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride (PubChem CID 120893086) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
PubChem CID120893086
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2noc(-c3ccc(S(=O)(=O)C4CCCC4)cc3)n2)cc1
InChIInChI=1S/C20H21N3O3S.ClH/c21-13-14-5-7-15(8-6-14)19-22-20(26-23-19)16-9-11-18(12-10-16)27(24,25)17-3-1-2-4-17;/h5-12,17H,1-4,13,21H2;1H
InChIKeyKWPQZORPBCIUTD-UHFFFAOYSA-N
XLogP4.00
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
N-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-N-ethylcyclopropanamine;hydrochloride
CID 120893050
[4-(oxan-3-ylsulfonyl)phenyl]methanamine
CID 154464885
[4-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893278
N-[1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclopentanecarboxamide
CID 120893433
[4-[5-(2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893418
1-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-3-propan-2-ylurea;hydrochloride
CID 120893284
[4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]phenyl]methanamine
CID 62716479
4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-N-(2,2-dimethylpropyl)benzamide;hydrochloride
CID 120892792
[4-[5-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120892380
[4-[5-(2-cyclopropylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 66989058
N-[1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120893378

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride (CID 120893086) is [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride is Cl.NCc1ccc(-c2noc(-c3ccc(S(=O)(=O)C4CCCC4)cc3)n2)cc1.
What is the InChIKey of [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The InChIKey is KWPQZORPBCIUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S.ClH/c21-13-14-5-7-15(8-6-14)19-22-20(26-23-19)16-9-11-18(12-10-16)27(24,25)17-3-1-2-4-17;/h5-12,17H,1-4,13,21H2;1H.
What are the key properties of [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 120893086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).