3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride

C16H19ClN4O2S — CID 120892748

IUPAC3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
SMILESCC12CCC(=O)N1C(c1nc(-c3ccc(CN)cc3)no1)CS2.Cl
InChIInChI=1S/C16H18N4O2S.ClH/c1-16-7-6-13(21)20(16)12(9-23-16)15-18-14(19-22-15)11-4-2-10(8-17)3-5-11;/h2-5,12H,6-9,17H2,1H3;1H
InChIKeyACTKOAXFLCIWDY-UHFFFAOYSA-N
MW366.87 g/mol
LogP2.74
Rot. Bonds3

About 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride

3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride (PubChem CID 120892748) has the molecular formula C16H19ClN4O2S and a molecular weight of 366.87 g/mol. Its IUPAC name is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride.

Molecular Properties

Compound Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
PubChem CID120892748
Molecular FormulaC16H19ClN4O2S
Molecular Weight366.87 g/mol
Exact Mass366.09
IUPAC Name3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride
SMILESCC12CCC(=O)N1C(c1nc(-c3ccc(CN)cc3)no1)CS2.Cl
InChIInChI=1S/C16H18N4O2S.ClH/c1-16-7-6-13(21)20(16)12(9-23-16)15-18-14(19-22-15)11-4-2-10(8-17)3-5-11;/h2-5,12H,6-9,17H2,1H3;1H
InChIKeyACTKOAXFLCIWDY-UHFFFAOYSA-N
XLogP2.74
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.87
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride?
The IUPAC name of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride (CID 120892748) is 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride.
What is the SMILES notation for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride?
The canonical SMILES for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride is CC12CCC(=O)N1C(c1nc(-c3ccc(CN)cc3)no1)CS2.Cl.
What is the InChIKey of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride?
The InChIKey is ACTKOAXFLCIWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2S.ClH/c1-16-7-6-13(21)20(16)12(9-23-16)15-18-14(19-22-15)11-4-2-10(8-17)3-5-11;/h2-5,12H,6-9,17H2,1H3;1H.
What are the key properties of 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride?
3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride has a molecular weight of 366.87 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(aminomethyl)phenyl]-1,2,4-oxadiazol-5-yl]-7a-methyl-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazol-5-one;hydrochloride is sourced from PubChem (CID 120892748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).