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

C14H18ClN3O3S2 — CID 120893466

IUPAC[4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2noc(CSC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C14H17N3O3S2.ClH/c15-7-10-1-3-11(4-2-10)14-16-13(20-17-14)8-21-12-5-6-22(18,19)9-12;/h1-4,12H,5-9,15H2;1H
InChIKeySMOUXIALUZAWPT-UHFFFAOYSA-N
MW375.90 g/mol
LogP2.04
Rot. Bonds5

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

[4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride (PubChem CID 120893466) has the molecular formula C14H18ClN3O3S2 and a molecular weight of 375.90 g/mol. Its IUPAC name is [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride.

Molecular Properties

Compound Name[4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
PubChem CID120893466
Molecular FormulaC14H18ClN3O3S2
Molecular Weight375.90 g/mol
Exact Mass375.05
IUPAC Name[4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
SMILESCl.NCc1ccc(-c2noc(CSC3CCS(=O)(=O)C3)n2)cc1
InChIInChI=1S/C14H17N3O3S2.ClH/c15-7-10-1-3-11(4-2-10)14-16-13(20-17-14)8-21-12-5-6-22(18,19)9-12;/h1-4,12H,5-9,15H2;1H
InChIKeySMOUXIALUZAWPT-UHFFFAOYSA-N
XLogP2.04
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride with MolForge

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Related Compounds

[4-[5-(2-cyclopropylethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine
CID 66989058
2-[[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1-piperidin-1-ylethanone;hydrochloride
CID 120892860
N-[1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]propan-2-yl]cyclohexanecarboxamide;hydrochloride
CID 120893378
[4-[5-(4-cyclopentylsulfonylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893086
[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanamine
CID 28527543
1-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]cyclopentane-1-carbonitrile;hydrochloride
CID 120892726
[4-[5-[(1-morpholin-4-ylcyclopentyl)methyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120892368
N-[[4-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]phenyl]methyl]-N-ethylcyclopropanamine;hydrochloride
CID 120893050
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 60683350
[4-[5-(4-morpholin-4-ylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride
CID 120893278
3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 134012563
2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]ethanamine
CID 43249391

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The IUPAC name of [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride (CID 120893466) is [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride.
What is the SMILES notation for [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The canonical SMILES for [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride is Cl.NCc1ccc(-c2noc(CSC3CCS(=O)(=O)C3)n2)cc1.
What is the InChIKey of [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
The InChIKey is SMOUXIALUZAWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2.ClH/c15-7-10-1-3-11(4-2-10)14-16-13(20-17-14)8-21-12-5-6-22(18,19)9-12;/h1-4,12H,5-9,15H2;1H.
What are the key properties of [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride?
[4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride has a molecular weight of 375.90 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1,1-dioxothiolan-3-yl)sulfanylmethyl]-1,2,4-oxadiazol-3-yl]phenyl]methanamine;hydrochloride is sourced from PubChem (CID 120893466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).